Time-stamp: Sun Jul 12 11:33:20 2020

Heats of Formation of Co-Crystals

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No.

Co-Crystal

Precursors

PM7 ΔHf
of
Cocrystal

PM7 ΔHf
of
Precusors

PM7 Energy of Cocrystal

 

PM6-D3H4
ΔHf   of
Cocrystal

PM6-D3H4
ΔHf   of
Precusors

PM6-D3H4 Energy of Cocrystal

1   Nevirapine-glutaric acid A-Jmol B-Jmol -216.5   -222.0   5.5       -205.8   -219.9   14.1  
2   tris(4,4'-Biphenol) bis(2-aminopyridine) (KEXBAR) A-Jmol B-Jmol -234.0   -252.5   18.5       -218.7   -226.5   7.8  
3   Malonic acid bis(isonicotinamide) (ULAWEJ) A-Jmol B-Jmol -293.3   -301.4   8.1       -286.8   -292.7   5.8  
4   5-Nitrouracil dioxane A-Jmol B-Jmol -160.0   -166.0   5.9       -161.9   -167.6   5.7  
5   Aceclofenac hemikis(bipyridine) hydrate A-Jmol B-Jmol -521.4   -531.4   10.0       -465.8   -471.0   5.2  
6   5-Nitrouracil piperazine A-Jmol B-Jmol -129.9   -128.8   -1.2       -119.9   -123.8   3.9  
7   Aspirin carbamazepine (TAZRAO) A-Jmol B-Jmol -195.4   -197.5   2.1       -189.0   -192.4   3.4  
8   Nevirapine hemikis(saccharin) A-Jmol B-Jmol -92.0   -90.3   -1.8       -83.3   -86.5   3.3  
9   Carbamazepine Saccharin A-Jmol B-Jmol -125.1   -129.4   4.3       -124.3   -126.9   2.6  
10   2-Hydroxybenzamide 4-acetoamidobenzoic acid A-Jmol B-Jmol -250.8   -261.0   10.2       -250.9   -252.2   1.3  
11   Indomethacin nicotinamide A-Jmol B-Jmol -213.3   -213.5   0.1       -195.6   -196.9   1.3  
12   4,4'-Bipyridyl-racemic tartaric acid A-Jmol B-Jmol -271.2   -275.5   4.2       -271.2   -272.3   1.1  
13   Succinic acid bis(urea) (VEJXAJ) A-Jmol B-Jmol -410.8   -415.6   4.8       -380.1   -381.2   1.1  
14   Nevirapine hemikis(salicylic acid) A-Jmol B-Jmol -116.8   -119.1   2.3       -112.4   -113.4   1.0  
15   Nevirapine hemihydrate A-Jmol B-Jmol -43.9   -52.9   9.0       -35.2   -35.4   0.2  
16   bis(Pyridine) fumaric acid (GUKWOZ) A-Jmol B-Jmol -158.4   -160.6   2.2       -157.4   -157.2   -0.3  
17   4-Aminobenzoic acid 4-nitroaniline (RILJEB) A-Jmol B-Jmol -123.7   -120.1   -3.6       -119.0   -118.4   -0.6  
18   Nevirapine rac-tartaric acid A-Jmol B-Jmol -299.7   -302.8   3.1       -300.7   -299.9   -0.8  
19   Carbamazepine isonicotinamide (LOFKIB01) A-Jmol B-Jmol -54.9   -55.4   0.5       -48.1   -47.2   -0.9  
20   Isonicotinamide 3-hydroxybenzoic acid (LUNMEM) A-Jmol B-Jmol -185.8   -183.7   -2.1       -179.3   -178.4   -0.9  
21   5-Nitrouracil monohydrate A-Jmol B-Jmol -198.0   -198.0   -0.0       -185.2   -184.3   -1.0  
22   Theophylline isonicotinamide A-Jmol B-Jmol -124.7   -121.8   -2.9       -108.1   -106.0   -2.1  
23   5-Nitrouracil triphenylguanidinium A-Jmol B-Jmol -67.8   -71.3   3.6       -68.5   -65.6   -2.8  
24   Theophylline urea A-Jmol B-Jmol -168.1   -173.1   5.1       -148.7   -145.7   -3.0  
25   Theophylline aspirin A-Jmol B-Jmol -262.1   -264.0   1.9       -255.2   -251.2   -4.0  
26   Fluoxetine hydrochloride benzoic acid A-Jmol B-Jmol -336.1   -337.8   1.7       -331.1   -327.1   -4.1  
27   4-Hydroxybenzoic acid isonicotinamide (VAKTOR) A-Jmol B-Jmol -188.7   -186.9   -1.9       -186.0   -181.6   -4.5  
28   Theophylline phthalic acid A-Jmol B-Jmol -265.8   -266.1   0.3       -261.9   -257.1   -4.8  
29   Theophylline 4-aminobenzoic acid A-Jmol B-Jmol -184.6   -180.1   -4.5       -172.2   -166.8   -5.4  
30   4-(Dimethylamino)pyridinium hydrogen phthalate (GUKVOY) A-Jmol B-Jmol -178.8   -179.9   1.1       -174.5   -168.6   -6.0  
31   Aceclofenac cytosine A-Jmol B-Jmol -267.4   -270.0   2.6       -251.6   -245.5   -6.1  
32   Indomethacin saccharin A-Jmol B-Jmol -291.6   -288.6   -3.1       -285.5   -279.1   -6.5  
33   Cyanuric acid-Melamine (QACSUI) A-Jmol B-Jmol -212.7   -215.6   2.9       -174.3   -167.8   -6.5  
34   Resorcinol bis(caprolactam) (QQQGHM01) A-Jmol B-Jmol -264.0   -256.1   -7.9       -250.7   -243.2   -7.5  
35   Theophylline salicylic acid A-Jmol B-Jmol -223.7   -224.8   1.1       -220.2   -212.5   -7.6  
36   Nevirapine-maleic acid A-Jmol B-Jmol -178.6   -174.0   -4.5       -181.0   -172.5   -8.5  
37   Nevirapine 1,4-dioxane A-Jmol B-Jmol -122.7   -114.5   -8.1       -124.2   -115.2   -9.0  
38   Fluoxetine hydrochloride succinic acid A-Jmol B-Jmol -716.8   -724.6   7.8       -713.0   -703.8   -9.1  
39   Fluoxetine hydrochloride fumaric acid A-Jmol B-Jmol -685.2   -691.4   6.2       -679.3   -670.1   -9.2  
40   bis(4-(Dimethylamino)pyridinium) terephthalate (GUKWAL) A-Jmol B-Jmol -177.0   -180.4   3.4       -166.5   -157.2   -9.3  
41   Indomethacin L-proline A-Jmol B-Jmol -381.1   -378.4   -2.7       -375.9   -366.5   -9.4  
42   Cinnamic acid 3-nitrobenzamide (OPUSOI) A-Jmol B-Jmol -144.1   -134.2   -9.9       -142.6   -133.1   -9.5  
43   Sildenafil dioxane A-Jmol B-Jmol -196.4   -185.3   -11.2       -180.5   -169.3   -11.1  
44   bis(Urea) oxalic acid (UROXAL01) A-Jmol B-Jmol -388.8   -383.3   -5.5       -354.2   -343.0   -11.2  
45   Sildenafil hydrogen fumarate trihydrate A-Jmol B-Jmol -569.7   -570.6   0.9       -523.2   -511.0   -12.1  
46   Indomethacin Lidocaine A-Jmol B-Jmol -426.1   -420.9   -5.2       -391.6   -378.2   -13.5  
47   4,4'-Biphenol bis(caprolactam) (KEWZUI) A-Jmol B-Jmol -259.1   -244.8   -14.3       -244.7   -230.0   -14.7  
48   4-(Dimethylamino)pyridinium hydrogen maleate (GUKVUE) A-Jmol B-Jmol -185.0   -177.3   -7.8       -182.9   -168.0   -14.9  
49   5-Nitrouracilate diphenylguanidinium dihydrate A-Jmol B-Jmol -260.0   -251.5   -8.5       -232.6   -214.6   -18.0  
50   Sildenafil salicylate A-Jmol B-Jmol -286.4   -283.6   -2.8       -283.0   -264.0   -19.0  
51   bis(4-(Dimethylamino)pyridinium) fumarate fumaric acid (GUKWIT) A-Jmol B-Jmol -380.1   -378.0   -2.1       -372.9   -352.9   -20.0  
52   Sildenafil citrate monohydrate A-Jmol B-Jmol -592.9   -593.6   0.7       -586.1   -560.9   -25.3  
53   bis(Pyridinium) oxalate oxalic acid (DEFCUM) A-Jmol B-Jmol -371.0   -357.6   -13.4       -370.9   -343.6   -27.3  
54   Oxalic acid dihydrate (OXACDH26) A-Jmol B-Jmol -352.6   -354.0   1.4       -351.2   -320.6   -30.6  
55   Indometacine caffeine A-Jmol B-Jmol -249.7   -211.1   -38.5       -229.2   -196.9   -32.3  
56   Dipyridinium bis(hydrogen-oxalate) oxalic acid (DUVLUB) A-Jmol B-Jmol -563.3   -553.9   -9.4       -568.2   -534.5   -33.8  
57   Aceclofenac hemikis(piperazine) A-Jmol B-Jmol -443.9   -423.7   -20.2       -440.8   -387.9   -52.9  
58   Sildenafil hemikis(oxalate) A-Jmol B-Jmol -487.3   -473.2   -14.2       -489.4   -433.0   -56.4  
59   Aceclofenac hemikis(piperazine) hydrate A-Jmol B-Jmol -598.7   -581.4   -17.3       -587.2   -517.7   -69.5  

All heats in Kcal/mol