CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102103 (2268)

Formula C₂₅H₂₃N₃O₇

MW 477.47

InChIKey BNHSOBKGPBADAA-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 2.9602

PSA 133.95

MR 128.033

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.91856

PM7_Total_Energy_ev -6003.93573

PM7_Electronic_Energy_ev -52623.33418

PM7_Dipole_Debye 7.5821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 449.21

PM7_COSMO_Volue_cubic_ang 530.31

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 2.8690685257664708

OPENEYE_Name (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-carboxylic acid

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

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

InChI 1/C25H23N3O7/c1-10-17(24(31)32)18-20(26-10)14(29)7-16-25(18)8-12(25)9-28(16)23(30)13-5-11-6-15(33-2)21(34-3)22(35-4)19(11)27-13/h5-7,12,26-27H,8-9H2,1-4H3,(H,31,32)/f/h31H

InChI_3D 1S/C25H23N3O7/c1-10-17(24(31)32)18-20(26-10)14(29)7-16-25(18)8-12(25)9-28(16)23(30)13-5-11-6-15(33-2)21(34-3)22(35-4)19(11)27-13/h5-7,12,26-27H,8-9H2,1-4H3,(H,31,32)/t12-,25+/m1/s1

AuxInfo 1/1/N:22,23,25,24,2,1,13,18,19,12,3,20,11,14,7,15,4,5,6,10,9,8,17,16,21,27,26,28,29,31,30,32,33,35,34/E:(31,32)/F:22,23,25,24,2,1,13,18,19,12,3,20,11,14,7,15,4,5,6,10,9,8,17,16,21,27,26,28,29,31,32,30,33,35,34/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;s3;s1;d6;d7s8;d5;d2;d4;;s10s13;d13;s4;s11;;;s18s19;s5s15s18s20;s12;;;;s6s11;s10s12;s15s17s19;d14;d16;d17;s16;s7s23;s8s24;s9s25;s1;s2;s13;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s32;/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;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;2.2342,-2.4323,0;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;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;2.3378,-2.9214,0;

Duplicates CHEMBL102103

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102103.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102103.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102103.sdf

Formula	C₂₅H₂₃N₃O₇
MW	477.47
InChIKey	BNHSOBKGPBADAA-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	2.9602
PSA	133.95
MR	128.033
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.91856
PM7_Total_Energy_ev	-6003.93573
PM7_Electronic_Energy_ev	-52623.33418
PM7_Dipole_Debye	7.5821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	449.21
PM7_COSMO_Volue_cubic_ang	530.31
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	2.8690685257664708
OPENEYE_Name	(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-carboxylic acid
SMILES	c1c2cc([nH]c2c(c(c1OC)OC)OC)C(=O)N3C4=CC(=O)c5c(c(c([nH]5)C)C(=O)O)C46CC6C3
Canonical_SMILES	COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C(=O)O)c([nH]1)C)C2
InChI	1/C25H23N3O7/c1-10-17(24(31)32)18-20(26-10)14(29)7-16-25(18)8-12(25)9-28(16)23(30)13-5-11-6-15(33-2)21(34-3)22(35-4)19(11)27-13/h5-7,12,26-27H,8-9H2,1-4H3,(H,31,32)/f/h31H
InChI_3D	1S/C25H23N3O7/c1-10-17(24(31)32)18-20(26-10)14(29)7-16-25(18)8-12(25)9-28(16)23(30)13-5-11-6-15(33-2)21(34-3)22(35-4)19(11)27-13/h5-7,12,26-27H,8-9H2,1-4H3,(H,31,32)/t12-,25+/m1/s1
AuxInfo	1/1/N:22,23,25,24,2,1,13,18,19,12,3,20,11,14,7,15,4,5,6,10,9,8,17,16,21,27,26,28,29,31,30,32,33,35,34/E:(31,32)/F:22,23,25,24,2,1,13,18,19,12,3,20,11,14,7,15,4,5,6,10,9,8,17,16,21,27,26,28,29,31,32,30,33,35,34/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;s3;s1;d6;d7s8;d5;d2;d4;;s10s13;d13;s4;s11;;;s18s19;s5s15s18s20;s12;;;;s6s11;s10s12;s15s17s19;d14;d16;d17;s16;s7s23;s8s24;s9s25;s1;s2;s13;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s32;/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;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;2.2342,-2.4323,0;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;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;2.3378,-2.9214,0;
Duplicates	CHEMBL102103
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102103.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102103.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102103.sdf