CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192844 (2535290)

Formula C₁₈H₂₂N₈O₄S₂

MW 478.54

InChIKey IMFVZYLIKDQVRH-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 1.97

logP 0.965

PSA 195.96

MR 125.217

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.3854

PM7_Total_Energy_ev -5532.97988

PM7_Electronic_Energy_ev -49039.45726

PM7_Dipole_Debye 2.63563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -2.121

PM7_COSMO_Area_square_ang 432.39

PM7_COSMO_Volue_cubic_ang 517.39

PM7_Electron_Affinity_ev 2.121

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 7.015

PM7_Global_Hardness_ev 3.5075

PM7_Global_Softness_ev 0.2851033499643621

PM7_Chemical_Potential_ev -5.6285

PM7_Electronigativity_ev 5.6285

PM7_Back_Donation_Energy_ev -0.876875

PM7_Electrophilicity_ev 4.516038809693514

OPENEYE_Name 8-[(1,3-diethyl-2,6-dioxo-7~{H}-purin-8-yl)disulfanyl]-1,3-diethyl-7~{H}-purine-2,6-dione

SMILES c12c(nc([nH]1)SSc3nc4c([nH]3)c(=O)n(c(=O)n4CC)CC)n(c(=O)n(c2=O)CC)CC

Canonical_SMILES CCn1c2nc([nH]c2c(=O)n(c1=O)CC)SSc1[nH]c2c(n1)n(CC)c(=O)n(c2=O)CC

InChI 1/C18H22N8O4S2/c1-5-23-11-9(13(27)25(7-3)17(23)29)19-15(21-11)31-32-16-20-10-12(22-16)24(6-2)18(30)26(8-4)14(10)28/h5-8H2,1-4H3,(H,19,21)(H,20,22)/f/h19-20H

InChI_3D 1S/C18H22N8O4S2/c1-5-23-11-9(13(27)25(7-3)17(23)29)19-15(21-11)31-32-16-20-10-12(22-16)24(6-2)18(30)26(8-4)14(10)28/h5-8H2,1-4H3,(H,19,21)(H,20,22)

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,1,2,3,4,7,8,5,6,9,10,21,22,19,20,23,24,25,26,27,28,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;;;;;;;s11;s12;s13;s14;s3d5;s4d6;s1s5;s2s6;s3s9s15;s4s10s16;s7s9s17;s8s10s18;d7;d8;d9;d10;s5;s6s31;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;/rC:.868,-.5079,0;6.4676,-1.3736,0;.868,-1.515,0;6.4677,-2.3807,0;2.4178,-1.0115,0;4.9179,-1.8774,0;;7.3355,-.8656,0;-.868,-1.5137,0;8.2037,-2.3792,0;-.0011,-4.0116,0;7.3371,-4.8772,0;-1.238,.8571,0;9.9384,-.3782,0;-.0006,-3.0116,0;7.3364,-3.8772,0;-1.7355,-.0104,0;9.071,-.8758,0;1.8258,-1.8263,0;5.5099,-2.6921,0;1.8258,-.1969,0;5.5098,-1.0627,0;0,-2.0116,0;7.3358,-2.8772,0;-.868,-.5079,0;8.2036,-1.3734,0;0,1,0;7.3354,.1344,0;-1.7333,-2.0149,0;9.0691,-2.8803,0;3.4178,-1.0114,0;3.9179,-1.8774,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;6.8371,-4.8775,0;7.8371,-4.8769,0;7.3375,-5.3772,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;10.1872,-.8119,0;9.6896,.0555,0;10.3721,-.1294,0;-.5006,-3.0113,0;.4994,-3.0119,0;7.8364,-3.8769,0;6.8364,-3.8775,0;-2.1692,.2383,0;-1.9842,-.4442,0;8.8222,-.4421,0;9.3198,-1.3095,0;1.9803,.2786,0;5.3552,-.5872,0;

Duplicates CHEMBL5192844

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192844.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192844.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192844.sdf

Formula	C₁₈H₂₂N₈O₄S₂
MW	478.54
InChIKey	IMFVZYLIKDQVRH-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	1.97
logP	0.965
PSA	195.96
MR	125.217
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.3854
PM7_Total_Energy_ev	-5532.97988
PM7_Electronic_Energy_ev	-49039.45726
PM7_Dipole_Debye	2.63563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-2.121
PM7_COSMO_Area_square_ang	432.39
PM7_COSMO_Volue_cubic_ang	517.39
PM7_Electron_Affinity_ev	2.121
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	7.015
PM7_Global_Hardness_ev	3.5075
PM7_Global_Softness_ev	0.2851033499643621
PM7_Chemical_Potential_ev	-5.6285
PM7_Electronigativity_ev	5.6285
PM7_Back_Donation_Energy_ev	-0.876875
PM7_Electrophilicity_ev	4.516038809693514
OPENEYE_Name	8-[(1,3-diethyl-2,6-dioxo-7~{H}-purin-8-yl)disulfanyl]-1,3-diethyl-7~{H}-purine-2,6-dione
SMILES	c12c(nc([nH]1)SSc3nc4c([nH]3)c(=O)n(c(=O)n4CC)CC)n(c(=O)n(c2=O)CC)CC
Canonical_SMILES	CCn1c2nc([nH]c2c(=O)n(c1=O)CC)SSc1[nH]c2c(n1)n(CC)c(=O)n(c2=O)CC
InChI	1/C18H22N8O4S2/c1-5-23-11-9(13(27)25(7-3)17(23)29)19-15(21-11)31-32-16-20-10-12(22-16)24(6-2)18(30)26(8-4)14(10)28/h5-8H2,1-4H3,(H,19,21)(H,20,22)/f/h19-20H
InChI_3D	1S/C18H22N8O4S2/c1-5-23-11-9(13(27)25(7-3)17(23)29)19-15(21-11)31-32-16-20-10-12(22-16)24(6-2)18(30)26(8-4)14(10)28/h5-8H2,1-4H3,(H,19,21)(H,20,22)
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,1,2,3,4,7,8,5,6,9,10,21,22,19,20,23,24,25,26,27,28,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;;;;;;;s11;s12;s13;s14;s3d5;s4d6;s1s5;s2s6;s3s9s15;s4s10s16;s7s9s17;s8s10s18;d7;d8;d9;d10;s5;s6s31;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;/rC:.868,-.5079,0;6.4676,-1.3736,0;.868,-1.515,0;6.4677,-2.3807,0;2.4178,-1.0115,0;4.9179,-1.8774,0;;7.3355,-.8656,0;-.868,-1.5137,0;8.2037,-2.3792,0;-.0011,-4.0116,0;7.3371,-4.8772,0;-1.238,.8571,0;9.9384,-.3782,0;-.0006,-3.0116,0;7.3364,-3.8772,0;-1.7355,-.0104,0;9.071,-.8758,0;1.8258,-1.8263,0;5.5099,-2.6921,0;1.8258,-.1969,0;5.5098,-1.0627,0;0,-2.0116,0;7.3358,-2.8772,0;-.868,-.5079,0;8.2036,-1.3734,0;0,1,0;7.3354,.1344,0;-1.7333,-2.0149,0;9.0691,-2.8803,0;3.4178,-1.0114,0;3.9179,-1.8774,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;6.8371,-4.8775,0;7.8371,-4.8769,0;7.3375,-5.3772,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;10.1872,-.8119,0;9.6896,.0555,0;10.3721,-.1294,0;-.5006,-3.0113,0;.4994,-3.0119,0;7.8364,-3.8769,0;6.8364,-3.8775,0;-2.1692,.2383,0;-1.9842,-.4442,0;8.8222,-.4421,0;9.3198,-1.3095,0;1.9803,.2786,0;5.3552,-.5872,0;
Duplicates	CHEMBL5192844
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192844.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192844.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192844.sdf