CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101414 (1494)

Formula C₂₅H₂₅N₃O₅

MW 447.49

InChIKey LNGIPIMCPBTODD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.5704

PSA 96.65

MR 126.039

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.53674

PM7_Total_Energy_ev -5440.107

PM7_Electronic_Energy_ev -47889.31725

PM7_Dipole_Debye 9.5568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 440.45

PM7_COSMO_Volue_cubic_ang 517.59

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 2.7960253886010364

OPENEYE_Name (1~{R},12~{S})-3,4-dimethyl-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)C46CC6C3

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

InChI 1/C25H25N3O5/c1-11-12(2)26-21-16(29)8-18-25(19(11)21)9-14(25)10-28(18)24(30)15-6-13-7-17(31-3)22(32-4)23(33-5)20(13)27-15/h6-8,14,26-27H,9-10H2,1-5H3

InChI_3D 1S/C25H25N3O5/c1-11-12(2)26-21-16(29)8-18-25(19(11)21)9-14(25)10-28(18)24(30)15-6-13-7-17(31-3)22(32-4)23(33-5)20(13)27-15/h6-8,14,26-27H,9-10H2,1-5H3/t14-,25+/m1/s1

AuxInfo 1/0/N:21,22,23,25,24,2,1,13,17,18,5,12,3,19,11,14,7,15,4,6,10,9,8,16,20,27,26,28,29,30,31,33,32/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;s3;s1;d6;d7s8;d4;d2;d5;;s10s13;d13;s11;;;s17s18;s4s15s17s19;s5;s12;;;;s6s11;s10s12;s15s16s18;d14;d16;s7s23;s8s24;s9s25;s1;s2;s13;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:7.7911,-.31,0;6.1078,.4212,0;7.1149,.4268,0;1.5962,.3381,0;.9208,-.4105,0;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;4.8386,1.6811,0;2.3171,-.6213,0;4.2098,.0088,0;3.2935,-.4051,0;2.6181,.3323,0;1.2834,-2.1225,0;-.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;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;1.7725,-2.0189,0;.7942,-2.2261,0;1.387,-2.6117,0;-.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 CHEMBL101414

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101414.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101414.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101414.sdf

Formula	C₂₅H₂₅N₃O₅
MW	447.49
InChIKey	LNGIPIMCPBTODD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.5704
PSA	96.65
MR	126.039
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.53674
PM7_Total_Energy_ev	-5440.107
PM7_Electronic_Energy_ev	-47889.31725
PM7_Dipole_Debye	9.5568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	440.45
PM7_COSMO_Volue_cubic_ang	517.59
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	2.7960253886010364
OPENEYE_Name	(1~{R},12~{S})-3,4-dimethyl-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)C46CC6C3
Canonical_SMILES	COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C)c([nH]1)C)C2
InChI	1/C25H25N3O5/c1-11-12(2)26-21-16(29)8-18-25(19(11)21)9-14(25)10-28(18)24(30)15-6-13-7-17(31-3)22(32-4)23(33-5)20(13)27-15/h6-8,14,26-27H,9-10H2,1-5H3
InChI_3D	1S/C25H25N3O5/c1-11-12(2)26-21-16(29)8-18-25(19(11)21)9-14(25)10-28(18)24(30)15-6-13-7-17(31-3)22(32-4)23(33-5)20(13)27-15/h6-8,14,26-27H,9-10H2,1-5H3/t14-,25+/m1/s1
AuxInfo	1/0/N:21,22,23,25,24,2,1,13,17,18,5,12,3,19,11,14,7,15,4,6,10,9,8,16,20,27,26,28,29,30,31,33,32/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;s3;s1;d6;d7s8;d4;d2;d5;;s10s13;d13;s11;;;s17s18;s4s15s17s19;s5;s12;;;;s6s11;s10s12;s15s16s18;d14;d16;s7s23;s8s24;s9s25;s1;s2;s13;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:7.7911,-.31,0;6.1078,.4212,0;7.1149,.4268,0;1.5962,.3381,0;.9208,-.4105,0;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;4.8386,1.6811,0;2.3171,-.6213,0;4.2098,.0088,0;3.2935,-.4051,0;2.6181,.3323,0;1.2834,-2.1225,0;-.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;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;1.7725,-2.0189,0;.7942,-2.2261,0;1.387,-2.6117,0;-.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	CHEMBL101414
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101414.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101414.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101414.sdf