CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192524 (2534916)

Formula C₃₂H₃₄N₈O₆S₂

MW 690.79

InChIKey QSPDOXSSJZUJOC-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.43

logP 3.4278

PSA 214.42

MR 187.175

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.85721

PM7_Total_Energy_ev -8004.01993

PM7_Electronic_Energy_ev -92876.15868

PM7_Dipole_Debye 0.66858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -1.995

PM7_COSMO_Area_square_ang 554.77

PM7_COSMO_Volue_cubic_ang 820.47

PM7_Electron_Affinity_ev 1.995

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 6.681

PM7_Global_Hardness_ev 3.3405

PM7_Global_Softness_ev 0.299356383774884

PM7_Chemical_Potential_ev -5.3355

PM7_Electronigativity_ev 5.3355

PM7_Back_Donation_Energy_ev -0.835125

PM7_Electrophilicity_ev 4.260972945666817

OPENEYE_Name 3-ethyl-8-[[3-ethyl-1-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-7~{H}-purin-8-yl]disulfanyl]-1-[2-(4-methoxyphenyl)ethyl]-7~{H}-purine-2,6-dione

SMILES c1cc(ccc1CCn2c(=O)c3c(nc([nH]3)SSc4nc5c([nH]4)c(=O)n(c(=O)n5CC)CCc6ccc(cc6)OC)n(c2=O)CC)OC

Canonical_SMILES COc1ccc(cc1)CCn1c(=O)c2[nH]c(nc2n(c1=O)CC)SSc1[nH]c2c(n1)n(CC)c(=O)n(c2=O)CCc1ccc(cc1)OC

InChI 1/C32H34N8O6S2/c1-5-37-25-23(27(41)39(31(37)43)17-15-19-7-11-21(45-3)12-8-19)33-29(35-25)47-48-30-34-24-26(36-30)38(6-2)32(44)40(28(24)42)18-16-20-9-13-22(46-4)14-10-20/h7-14H,5-6,15-18H2,1-4H3,(H,33,35)(H,34,36)/f/h33-34H

InChI_3D 1S/C32H34N8O6S2/c1-5-37-25-23(27(41)39(31(37)43)17-15-19-7-11-21(45-3)12-8-19)33-29(35-25)47-48-30-34-24-26(36-30)38(6-2)32(44)40(28(24)42)18-16-20-9-13-22(46-4)14-10-20/h7-14H,5-6,15-18H2,1-4H3,(H,33,35)(H,34,36)

AuxInfo 1/1/N:23,24,25,26,29,30,1,2,3,4,5,6,7,8,27,28,31,32,9,10,11,12,13,14,15,16,19,20,17,18,21,22,35,36,33,34,37,38,39,40,41,42,43,44,45,46,47,48/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)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;d13;d14;;;s13;s14;;;;;;;s9;s10;s23;s24;s27;s28;s15d17;s16d18;s13s17;s14s18;s15s21s29;s16s22s30;s19s21s31;s20s22s32;d19;d20;d21;d22;s11s25;s12s26;s17;s18s47;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s35;s36;/rC:-4.3336,.4795,0;-3.4704,1.9846,0;11.669,-.3856,0;10.8057,1.1194,0;-5.2056,.9796,0;-4.3424,2.4846,0;12.541,.1146,0;11.6777,1.6195,0;-3.4704,.9845,0;10.8059,.1193,0;-5.2144,1.9847,0;12.5497,1.1197,0;.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;-6.9465,1.9796,0;13.4199,2.6172,0;-2.603,.4871,0;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;-6.0819,2.4821,0;13.4171,1.6172,0;3.4178,-1.0114,0;3.9179,-1.8774,0;-4.3314,-.0205,0;-3.0378,2.2352,0;11.6669,-.8856,0;10.3731,1.37,0;-5.6371,.727,0;-4.3424,2.9846,0;12.9725,-.1379,0;11.6776,2.1195,0;-.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;-6.6952,1.5473,0;-7.1977,2.4119,0;-7.3787,1.7284,0;12.9199,2.6186,0;13.9199,2.6158,0;13.4213,3.1172,0;-2.3542,.9208,0;-2.8517,.0533,0;9.6896,.0555,0;10.1872,-.8119,0;-.5006,-3.0113,0;.4994,-3.0119,0;7.8364,-3.8769,0;6.8364,-3.8775,0;-1.4867,.4233,0;-1.9842,-.4442,0;8.8222,-.4421,0;9.3198,-1.3095,0;1.9803,.2786,0;5.3552,-.5872,0;

Duplicates CHEMBL5192524

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192524.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192524.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192524.sdf

Formula	C₃₂H₃₄N₈O₆S₂
MW	690.79
InChIKey	QSPDOXSSJZUJOC-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.43
logP	3.4278
PSA	214.42
MR	187.175
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.85721
PM7_Total_Energy_ev	-8004.01993
PM7_Electronic_Energy_ev	-92876.15868
PM7_Dipole_Debye	0.66858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-1.995
PM7_COSMO_Area_square_ang	554.77
PM7_COSMO_Volue_cubic_ang	820.47
PM7_Electron_Affinity_ev	1.995
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	6.681
PM7_Global_Hardness_ev	3.3405
PM7_Global_Softness_ev	0.299356383774884
PM7_Chemical_Potential_ev	-5.3355
PM7_Electronigativity_ev	5.3355
PM7_Back_Donation_Energy_ev	-0.835125
PM7_Electrophilicity_ev	4.260972945666817
OPENEYE_Name	3-ethyl-8-[[3-ethyl-1-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-7~{H}-purin-8-yl]disulfanyl]-1-[2-(4-methoxyphenyl)ethyl]-7~{H}-purine-2,6-dione
SMILES	c1cc(ccc1CCn2c(=O)c3c(nc([nH]3)SSc4nc5c([nH]4)c(=O)n(c(=O)n5CC)CCc6ccc(cc6)OC)n(c2=O)CC)OC
Canonical_SMILES	COc1ccc(cc1)CCn1c(=O)c2[nH]c(nc2n(c1=O)CC)SSc1[nH]c2c(n1)n(CC)c(=O)n(c2=O)CCc1ccc(cc1)OC
InChI	1/C32H34N8O6S2/c1-5-37-25-23(27(41)39(31(37)43)17-15-19-7-11-21(45-3)12-8-19)33-29(35-25)47-48-30-34-24-26(36-30)38(6-2)32(44)40(28(24)42)18-16-20-9-13-22(46-4)14-10-20/h7-14H,5-6,15-18H2,1-4H3,(H,33,35)(H,34,36)/f/h33-34H
InChI_3D	1S/C32H34N8O6S2/c1-5-37-25-23(27(41)39(31(37)43)17-15-19-7-11-21(45-3)12-8-19)33-29(35-25)47-48-30-34-24-26(36-30)38(6-2)32(44)40(28(24)42)18-16-20-9-13-22(46-4)14-10-20/h7-14H,5-6,15-18H2,1-4H3,(H,33,35)(H,34,36)
AuxInfo	1/1/N:23,24,25,26,29,30,1,2,3,4,5,6,7,8,27,28,31,32,9,10,11,12,13,14,15,16,19,20,17,18,21,22,35,36,33,34,37,38,39,40,41,42,43,44,45,46,47,48/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)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;d13;d14;;;s13;s14;;;;;;;s9;s10;s23;s24;s27;s28;s15d17;s16d18;s13s17;s14s18;s15s21s29;s16s22s30;s19s21s31;s20s22s32;d19;d20;d21;d22;s11s25;s12s26;s17;s18s47;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s35;s36;/rC:-4.3336,.4795,0;-3.4704,1.9846,0;11.669,-.3856,0;10.8057,1.1194,0;-5.2056,.9796,0;-4.3424,2.4846,0;12.541,.1146,0;11.6777,1.6195,0;-3.4704,.9845,0;10.8059,.1193,0;-5.2144,1.9847,0;12.5497,1.1197,0;.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;-6.9465,1.9796,0;13.4199,2.6172,0;-2.603,.4871,0;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;-6.0819,2.4821,0;13.4171,1.6172,0;3.4178,-1.0114,0;3.9179,-1.8774,0;-4.3314,-.0205,0;-3.0378,2.2352,0;11.6669,-.8856,0;10.3731,1.37,0;-5.6371,.727,0;-4.3424,2.9846,0;12.9725,-.1379,0;11.6776,2.1195,0;-.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;-6.6952,1.5473,0;-7.1977,2.4119,0;-7.3787,1.7284,0;12.9199,2.6186,0;13.9199,2.6158,0;13.4213,3.1172,0;-2.3542,.9208,0;-2.8517,.0533,0;9.6896,.0555,0;10.1872,-.8119,0;-.5006,-3.0113,0;.4994,-3.0119,0;7.8364,-3.8769,0;6.8364,-3.8775,0;-1.4867,.4233,0;-1.9842,-.4442,0;8.8222,-.4421,0;9.3198,-1.3095,0;1.9803,.2786,0;5.3552,-.5872,0;
Duplicates	CHEMBL5192524
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192524.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192524.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192524.sdf