CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100747 (792)

Formula C₃₁H₂₇N₃O₆S

MW 569.63

InChIKey HKPJMFDPQJBCIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.57

logP 5.1945

PSA 139.02

MR 157.703

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.01907

PM7_Total_Energy_ev -6675.47081

PM7_Electronic_Energy_ev -65024.40642

PM7_Dipole_Debye 6.39789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 523.73

PM7_COSMO_Volue_cubic_ang 650.19

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -4.687

PM7_Electronigativity_ev 4.687

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 2.873132226000523

OPENEYE_Name ~{S}-phenyl (1~{R},12~{S})-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1~{H}-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-triene-3-carbothioate

SMILES c1ccc(cc1)SC(=O)c2c3c([nH]c2C)C(=O)C=C4C35CC5CN4C(=O)c6cc7cc(c(c(c7[nH]6)OC)OC)OC

Canonical_SMILES COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(c([nH]1)C)C(=O)Sc1ccccc1)C2

InChI 1/C31H27N3O6S/c1-15-23(30(37)41-18-8-6-5-7-9-18)24-26(32-15)20(35)12-22-31(24)13-17(31)14-34(22)29(36)19-10-16-11-21(38-2)27(39-3)28(40-4)25(16)33-19/h5-12,17,32-33H,13-14H2,1-4H3

InChI_3D 1S/C31H27N3O6S/c1-15-23(30(37)41-18-8-6-5-7-9-18)24-26(32-15)20(35)12-22-31(24)13-17(31)14-34(22)29(36)19-10-16-11-21(38-2)27(39-3)28(40-4)25(16)33-19/h5-12,17,32-33H,13-14H2,1-4H3/t17-,31+/m1/s1

AuxInfo 1/0/N:28,29,31,30,1,2,3,4,5,7,6,19,24,25,18,8,26,15,17,20,12,21,9,10,11,16,14,13,23,22,27,33,32,34,35,37,36,38,40,39,41/E:(6,7)(8,9)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;;s9;s8;s6;d11;d12s13;d4s5;d10;d7;d9;;s16s19;d19;s9;s17;;;s24s25;s10s21s24s26;s18;;;;s11s17;s16s18;s21s23s25;d20;d22;d23;s12s29;s13s30;s14s31;s15s22;s1;s2;s3;s4;s5;s6;s7;s19;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s33;/rC:2.8579,-5.3773,0;1.9062,-5.0704,0;3.6035,-4.7109,0;1.6979,-4.087,0;3.3953,-3.7275,0;7.7911,-.31,0;6.1078,.4212,0;7.1149,.4268,0;.9208,-.4105,0;1.5962,.3381,0;7.4208,1.3862,0;8.7693,-.0994,0;8.4021,1.6066,0;9.0748,.8589,0;2.4414,-3.4106,0;1.0926,1.2117,0;5.7913,1.3773,0;;2.6119,2.0879,0;1.6009,2.0879,0;3.1146,1.2117,0;1.2834,-2.1225,0;4.8386,1.6811,0;2.3171,-.6213,0;4.2098,.0088,0;3.2935,-.4051,0;2.6181,.3323,0;-.8664,-.4994,0;9.1363,-1.7921,0;8.0326,3.2988,0;10.7234,.3279,0;6.6028,1.9736,0;.1063,1.0028,0;4.0991,1.0079,0;1.1018,2.9544,0;.5397,-2.7911,0;4.6253,2.6581,0;9.4414,-.8398,0;8.7059,2.5593,0;10.0524,1.0694,0;2.2342,-2.4323,0;2.9615,-5.8665,0;1.5348,-5.4052,0;4.0787,-4.8664,0;1.222,-3.9335,0;3.7681,-3.3943,0;7.6395,-.7864,0;5.8162,.015,0;2.8625,2.5206,0;2.3388,-1.1208,0;1.8214,-.5559,0;4.6983,.1155,0;4.3669,-.4659,0;3.4513,-.8795,0;-.6167,-.9326,0;-1.2996,-.7491,0;-1.1161,-.0662,0;8.6602,-1.6395,0;9.6125,-1.9446,0;8.9837,-2.2682,0;7.6629,2.9621,0;8.4023,3.6354,0;7.696,3.6685,0;10.3527,-.0076,0;11.0942,.6635,0;11.059,-.0428,0;6.6,2.4736,0;-.265,1.3377,0;

Duplicates CHEMBL100747

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100747.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100747.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100747.sdf

Formula	C₃₁H₂₇N₃O₆S
MW	569.63
InChIKey	HKPJMFDPQJBCIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.57
logP	5.1945
PSA	139.02
MR	157.703
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.01907
PM7_Total_Energy_ev	-6675.47081
PM7_Electronic_Energy_ev	-65024.40642
PM7_Dipole_Debye	6.39789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	523.73
PM7_COSMO_Volue_cubic_ang	650.19
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-4.687
PM7_Electronigativity_ev	4.687
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	2.873132226000523
OPENEYE_Name	~{S}-phenyl (1~{R},12~{S})-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1~{H}-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-triene-3-carbothioate
SMILES	c1ccc(cc1)SC(=O)c2c3c([nH]c2C)C(=O)C=C4C35CC5CN4C(=O)c6cc7cc(c(c(c7[nH]6)OC)OC)OC
Canonical_SMILES	COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(c([nH]1)C)C(=O)Sc1ccccc1)C2
InChI	1/C31H27N3O6S/c1-15-23(30(37)41-18-8-6-5-7-9-18)24-26(32-15)20(35)12-22-31(24)13-17(31)14-34(22)29(36)19-10-16-11-21(38-2)27(39-3)28(40-4)25(16)33-19/h5-12,17,32-33H,13-14H2,1-4H3
InChI_3D	1S/C31H27N3O6S/c1-15-23(30(37)41-18-8-6-5-7-9-18)24-26(32-15)20(35)12-22-31(24)13-17(31)14-34(22)29(36)19-10-16-11-21(38-2)27(39-3)28(40-4)25(16)33-19/h5-12,17,32-33H,13-14H2,1-4H3/t17-,31+/m1/s1
AuxInfo	1/0/N:28,29,31,30,1,2,3,4,5,7,6,19,24,25,18,8,26,15,17,20,12,21,9,10,11,16,14,13,23,22,27,33,32,34,35,37,36,38,40,39,41/E:(6,7)(8,9)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;;s9;s8;s6;d11;d12s13;d4s5;d10;d7;d9;;s16s19;d19;s9;s17;;;s24s25;s10s21s24s26;s18;;;;s11s17;s16s18;s21s23s25;d20;d22;d23;s12s29;s13s30;s14s31;s15s22;s1;s2;s3;s4;s5;s6;s7;s19;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s33;/rC:2.8579,-5.3773,0;1.9062,-5.0704,0;3.6035,-4.7109,0;1.6979,-4.087,0;3.3953,-3.7275,0;7.7911,-.31,0;6.1078,.4212,0;7.1149,.4268,0;.9208,-.4105,0;1.5962,.3381,0;7.4208,1.3862,0;8.7693,-.0994,0;8.4021,1.6066,0;9.0748,.8589,0;2.4414,-3.4106,0;1.0926,1.2117,0;5.7913,1.3773,0;;2.6119,2.0879,0;1.6009,2.0879,0;3.1146,1.2117,0;1.2834,-2.1225,0;4.8386,1.6811,0;2.3171,-.6213,0;4.2098,.0088,0;3.2935,-.4051,0;2.6181,.3323,0;-.8664,-.4994,0;9.1363,-1.7921,0;8.0326,3.2988,0;10.7234,.3279,0;6.6028,1.9736,0;.1063,1.0028,0;4.0991,1.0079,0;1.1018,2.9544,0;.5397,-2.7911,0;4.6253,2.6581,0;9.4414,-.8398,0;8.7059,2.5593,0;10.0524,1.0694,0;2.2342,-2.4323,0;2.9615,-5.8665,0;1.5348,-5.4052,0;4.0787,-4.8664,0;1.222,-3.9335,0;3.7681,-3.3943,0;7.6395,-.7864,0;5.8162,.015,0;2.8625,2.5206,0;2.3388,-1.1208,0;1.8214,-.5559,0;4.6983,.1155,0;4.3669,-.4659,0;3.4513,-.8795,0;-.6167,-.9326,0;-1.2996,-.7491,0;-1.1161,-.0662,0;8.6602,-1.6395,0;9.6125,-1.9446,0;8.9837,-2.2682,0;7.6629,2.9621,0;8.4023,3.6354,0;7.696,3.6685,0;10.3527,-.0076,0;11.0942,.6635,0;11.059,-.0428,0;6.6,2.4736,0;-.265,1.3377,0;
Duplicates	CHEMBL100747
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100747.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100747.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100747.sdf