CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100182_p0 (201)

Formula C₂₉H₃₃N₅O₆

MW 547.61

InChIKey VRXZPDMEFUODPB-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.74

logP 2.9443

PSA 128.99

MR 151.387

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.16901

PM7_Total_Energy_ev -6707.09535

PM7_Electronic_Energy_ev -65149.09251

PM7_Dipole_Debye 7.74612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 540.2

PM7_COSMO_Volue_cubic_ang 643.02

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 2.7975342077854446

OPENEYE_Name (1~{R},12~{S})-~{N}-[2-(dimethylamino)ethyl]-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-carboxamide

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

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

InChI 1/C29H33N5O6/c1-14-21(27(36)30-7-8-33(2)3)22-24(31-14)18(35)11-20-29(22)12-16(29)13-34(20)28(37)17-9-15-10-19(38-4)25(39-5)26(40-6)23(15)32-17/h9-11,16,31-32H,7-8,12-13H2,1-6H3,(H,30,36)/f/h30H

InChI_3D 1S/C29H33N5O6/c1-14-21(27(36)30-7-8-33(2)3)22-24(31-14)18(35)11-20-29(22)12-16(29)13-34(20)28(37)17-9-15-10-19(38-4)25(39-5)26(40-6)23(15)32-17/h9-11,16,31-32H,7-8,12-13H2,1-6H3,(H,30,36)/t16-,29+/m1/s1

AuxInfo 1/1/N:22,23,24,25,27,26,28,29,2,1,13,18,19,12,3,20,11,14,7,15,4,5,6,10,9,8,16,17,21,33,31,30,34,32,35,36,37,38,40,39/E:(2,3)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;s3;s1;d6;d7s8;d5;d2;d4;;s10s13;d13;s4;s11;;;s18s19;s5s15s18s20;s12;;;;;;;s28;s6s11;s10s12;s15s17s19;s16s28;s23s24s29;d14;d16;d17;s7s25;s8s26;s9s27;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;s27;s28;s28;s29;s29;s30;s31;s33;/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;.4177,-6.3946,0;2.1121,-6.0357,0;9.1363,-1.7921,0;8.0326,3.2988,0;10.7234,.3279,0;.7469,-3.7694,0;.9541,-4.7477,0;6.6028,1.9736,0;.1063,1.0028,0;4.0991,1.0079,0;.5397,-2.7911,0;1.1613,-5.726,0;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;.0834,-6.0228,0;.0458,-6.7289,0;.7519,-6.7664,0;1.9573,-6.5111,0;2.267,-5.5603,0;2.5875,-6.1906,0;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;1.2361,-3.6658,0;.2578,-3.873,0;.465,-4.8513,0;1.4433,-4.6441,0;6.6,2.4736,0;-.265,1.3377,0;.0643,-2.6362,0;

Duplicates CHEMBL100182_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100182_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100182_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100182_p0.sdf

Formula	C₂₉H₃₃N₅O₆
MW	547.61
InChIKey	VRXZPDMEFUODPB-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.74
logP	2.9443
PSA	128.99
MR	151.387
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.16901
PM7_Total_Energy_ev	-6707.09535
PM7_Electronic_Energy_ev	-65149.09251
PM7_Dipole_Debye	7.74612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	540.2
PM7_COSMO_Volue_cubic_ang	643.02
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	2.7975342077854446
OPENEYE_Name	(1~{R},12~{S})-~{N}-[2-(dimethylamino)ethyl]-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-carboxamide
SMILES	c1c2cc([nH]c2c(c(c1OC)OC)OC)C(=O)N3C4=CC(=O)c5c(c(c([nH]5)C)C(=O)NCCN(C)C)C46CC6C3
Canonical_SMILES	COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C(=O)NCCN(C)C)c([nH]1)C)C2
InChI	1/C29H33N5O6/c1-14-21(27(36)30-7-8-33(2)3)22-24(31-14)18(35)11-20-29(22)12-16(29)13-34(20)28(37)17-9-15-10-19(38-4)25(39-5)26(40-6)23(15)32-17/h9-11,16,31-32H,7-8,12-13H2,1-6H3,(H,30,36)/f/h30H
InChI_3D	1S/C29H33N5O6/c1-14-21(27(36)30-7-8-33(2)3)22-24(31-14)18(35)11-20-29(22)12-16(29)13-34(20)28(37)17-9-15-10-19(38-4)25(39-5)26(40-6)23(15)32-17/h9-11,16,31-32H,7-8,12-13H2,1-6H3,(H,30,36)/t16-,29+/m1/s1
AuxInfo	1/1/N:22,23,24,25,27,26,28,29,2,1,13,18,19,12,3,20,11,14,7,15,4,5,6,10,9,8,16,17,21,33,31,30,34,32,35,36,37,38,40,39/E:(2,3)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;s3;s1;d6;d7s8;d5;d2;d4;;s10s13;d13;s4;s11;;;s18s19;s5s15s18s20;s12;;;;;;;s28;s6s11;s10s12;s15s17s19;s16s28;s23s24s29;d14;d16;d17;s7s25;s8s26;s9s27;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;s27;s28;s28;s29;s29;s30;s31;s33;/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;.4177,-6.3946,0;2.1121,-6.0357,0;9.1363,-1.7921,0;8.0326,3.2988,0;10.7234,.3279,0;.7469,-3.7694,0;.9541,-4.7477,0;6.6028,1.9736,0;.1063,1.0028,0;4.0991,1.0079,0;.5397,-2.7911,0;1.1613,-5.726,0;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;.0834,-6.0228,0;.0458,-6.7289,0;.7519,-6.7664,0;1.9573,-6.5111,0;2.267,-5.5603,0;2.5875,-6.1906,0;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;1.2361,-3.6658,0;.2578,-3.873,0;.465,-4.8513,0;1.4433,-4.6441,0;6.6,2.4736,0;-.265,1.3377,0;.0643,-2.6362,0;
Duplicates	CHEMBL100182_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100182_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100182_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100182_p0.sdf