CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102093 (2256)

Formula C₂₈H₂₉N₃O₆

MW 503.55

InChIKey XUSVWSQKMRBOMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 3

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 3.17

logP 4.2448

PSA 113.72

MR 140.882

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.75299

PM7_Total_Energy_ev -6158.05631

PM7_Electronic_Energy_ev -57250.55753

PM7_Dipole_Debye 7.95204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 494.66

PM7_COSMO_Volue_cubic_ang 586.47

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 2.808407791954173

OPENEYE_Name (1~{R},12~{S})-3-butanoyl-4-methyl-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-trien-7-one

SMILES c1c2cc([nH]c2c(c(c1OC)OC)OC)C(=O)N3C4=CC(=O)c5c(c(c([nH]5)C)C(=O)CCC)C46CC6C3

Canonical_SMILES CCCC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C3=CC2=O)C(=O)c1cc2c([nH]1)c(OC)c(c(c2)OC)OC

InChI 1/C28H29N3O6/c1-6-7-17(32)21-13(2)29-24-18(33)10-20-28(22(21)24)11-15(28)12-31(20)27(34)16-8-14-9-19(35-3)25(36-4)26(37-5)23(14)30-16/h8-10,15,29-30H,6-7,11-12H2,1-5H3

InChI_3D 1S/C28H29N3O6/c1-6-7-17(32)21-13(2)29-24-18(33)10-20-28(22(21)24)11-15(28)12-31(20)27(34)16-8-14-9-19(35-3)25(36-4)26(37-5)23(14)30-16/h8-10,15,29-30H,6-7,11-12H2,1-5H3/t15-,28+/m1/s1

AuxInfo 1/0/N:23,22,24,26,25,28,27,2,1,13,18,19,12,3,20,11,16,14,7,15,4,5,6,10,9,8,17,21,30,29,31,33,32,34,35,37,36/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;s3;s1;d6;d7s8;d5;d2;d4;;s10s13;d13;s4;s11;;;s18s19;s5s15s18s20;s12;;;;;s16;s23s27;s6s11;s10s12;s15s17s19;d14;d16;d17;s7s24;s8s25;s9s26;s1;s2;s13;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;/rC: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;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;-.9475,-4.1283,0;9.1363,-1.7921,0;8.0326,3.2988,0;10.7234,.3279,0;.5397,-2.7911,0;-.2039,-3.4597,0;6.6028,1.9736,0;.1063,1.0028,0;4.0991,1.0079,0;1.1018,2.9544,0;2.2342,-2.4323,0;4.6253,2.6581,0;9.4414,-.8398,0;8.7059,2.5593,0;10.0524,1.0694,0;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;-.6133,-4.5001,0;-1.2818,-3.7564,0;-1.3194,-4.4626,0;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;.2054,-2.4193,0;.874,-3.1629,0;-.5382,-3.0879,0;.1304,-3.8315,0;6.6,2.4736,0;-.265,1.3377,0;

Duplicates CHEMBL102093

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102093.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102093.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102093.sdf

Formula	C₂₈H₂₉N₃O₆
MW	503.55
InChIKey	XUSVWSQKMRBOMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	3
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	3.17
logP	4.2448
PSA	113.72
MR	140.882
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.75299
PM7_Total_Energy_ev	-6158.05631
PM7_Electronic_Energy_ev	-57250.55753
PM7_Dipole_Debye	7.95204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	494.66
PM7_COSMO_Volue_cubic_ang	586.47
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	2.808407791954173
OPENEYE_Name	(1~{R},12~{S})-3-butanoyl-4-methyl-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-trien-7-one
SMILES	c1c2cc([nH]c2c(c(c1OC)OC)OC)C(=O)N3C4=CC(=O)c5c(c(c([nH]5)C)C(=O)CCC)C46CC6C3
Canonical_SMILES	CCCC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C3=CC2=O)C(=O)c1cc2c([nH]1)c(OC)c(c(c2)OC)OC
InChI	1/C28H29N3O6/c1-6-7-17(32)21-13(2)29-24-18(33)10-20-28(22(21)24)11-15(28)12-31(20)27(34)16-8-14-9-19(35-3)25(36-4)26(37-5)23(14)30-16/h8-10,15,29-30H,6-7,11-12H2,1-5H3
InChI_3D	1S/C28H29N3O6/c1-6-7-17(32)21-13(2)29-24-18(33)10-20-28(22(21)24)11-15(28)12-31(20)27(34)16-8-14-9-19(35-3)25(36-4)26(37-5)23(14)30-16/h8-10,15,29-30H,6-7,11-12H2,1-5H3/t15-,28+/m1/s1
AuxInfo	1/0/N:23,22,24,26,25,28,27,2,1,13,18,19,12,3,20,11,16,14,7,15,4,5,6,10,9,8,17,21,30,29,31,33,32,34,35,37,36/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;s3;s1;d6;d7s8;d5;d2;d4;;s10s13;d13;s4;s11;;;s18s19;s5s15s18s20;s12;;;;;s16;s23s27;s6s11;s10s12;s15s17s19;d14;d16;d17;s7s24;s8s25;s9s26;s1;s2;s13;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;/rC: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;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;-.9475,-4.1283,0;9.1363,-1.7921,0;8.0326,3.2988,0;10.7234,.3279,0;.5397,-2.7911,0;-.2039,-3.4597,0;6.6028,1.9736,0;.1063,1.0028,0;4.0991,1.0079,0;1.1018,2.9544,0;2.2342,-2.4323,0;4.6253,2.6581,0;9.4414,-.8398,0;8.7059,2.5593,0;10.0524,1.0694,0;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;-.6133,-4.5001,0;-1.2818,-3.7564,0;-1.3194,-4.4626,0;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;.2054,-2.4193,0;.874,-3.1629,0;-.5382,-3.0879,0;.1304,-3.8315,0;6.6,2.4736,0;-.265,1.3377,0;
Duplicates	CHEMBL102093
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102093.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102093.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102093.sdf