CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100525_p0 (542)

Formula C₃₃H₃₈N₂O₅

MW 542.67

InChIKey QAOJWNKOVHGTRF-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.22

logP 5.5193

PSA 77.1

MR 161.173

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.94812

PM7_Total_Energy_ev -6413.13546

PM7_Electronic_Energy_ev -68724.7066

PM7_Dipole_Debye 3.08281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 513.75

PM7_COSMO_Volue_cubic_ang 701.02

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.9154389688249402

OPENEYE_Name (1~{S},2~{S})-~{N}-[(~{E},1~{S})-1-benzyl-3-phenyl-allyl]-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxamide

SMILES c1ccc(cc1)C=CC(Cc2ccccc2)NC(=O)C3CCCCN3CC(=O)c4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)CN1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)/C=C/c1ccccc1

InChI 1/C33H38N2O5/c1-38-30-21-26(22-31(39-2)32(30)40-3)29(36)23-35-19-11-10-16-28(35)33(37)34-27(20-25-14-8-5-9-15-25)18-17-24-12-6-4-7-13-24/h4-9,12-15,17-18,21-22,27-28H,10-11,16,19-20,23H2,1-3H3,(H,34,37)/f/h34H

InChI_3D 1S/C33H38N2O5/c1-38-30-21-26(22-31(39-2)32(30)40-3)29(36)23-35-19-11-10-16-28(35)33(37)34-27(20-25-14-8-5-9-15-25)18-17-24-12-6-4-7-13-24/h4-9,12-15,17-18,21-22,27-28H,10-11,16,19-20,23H2,1-3H3,(H,34,37)/b18-17+/t27-,28+/m1/s1

AuxInfo 1/1/N:28,29,30,1,2,3,4,5,6,23,24,7,8,9,10,25,19,20,26,31,11,12,32,13,15,14,33,27,21,16,17,18,22,35,34,36,37,38,39,40/E:(1,2)(6,7)(8,9)(12,13)(14,15)(21,22)(30,31)(38,39)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d11s12;d9s10;s11;d12;d16s17;s13;w19;s14;;;s23;s23;s24;s22s25;;;;s15;s21;s20s31;s26s27s32;s22s33;d21;d22;s16s28;s17s29;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;/rC:-4.3163,5.1539,0;5.386,2.5022,0;-3.5496,5.7959,0;-4.1494,4.1679,0;4.6193,1.8602,0;5.2191,3.4882,0;-2.6063,5.4484,0;-3.2061,3.8204,0;3.6761,2.2077,0;4.2759,3.8357,0;1.7306,4.7579,0;.8631,6.2604,0;-2.4298,4.4589,0;.866,5.2604,0;3.4996,3.1972,0;2.6012,5.2605,0;1.7337,6.763,0;2.6071,6.2656,0;-.7877,3.8539,0;-.0192,4.4937,0;0,4.7604,0;1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4627,3.7579,0;.8632,8.2605,0;3.4731,7.7656,0;1.8575,3.8022,0;0,3.7604,0;.9192,4.1479,0;0,2.0104,0;.5734,3.2096,0;-.866,5.2604,0;2.1987,2.6108,0;3.4657,4.7579,0;1.7307,7.763,0;3.4731,6.7656,0;-4.7855,5.3268,0;5.8552,2.3294,0;-3.6352,6.2886,0;-4.5341,3.8486,0;4.7049,1.3676,0;5.6039,3.8075,0;-2.223,5.7694,0;-3.1227,3.3274,0;3.2927,1.8867,0;4.1925,4.3287,0;1.7299,4.2579,0;.4297,6.5098,0;-.7029,3.3612,0;-.1041,4.9864,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.9627,3.7594,0;3.4613,3.2579,0;3.9627,3.7565,0;.6145,7.8267,0;1.1119,8.6942,0;.4295,8.5092,0;2.9731,7.7656,0;3.9731,7.7656,0;3.4731,8.2656,0;1.6846,3.3331,0;2.0304,4.2714,0;.5,3.7604,0;-.5,3.7604,0;1.092,4.6171,0;.0807,3.1247,0;

Duplicates CHEMBL100525_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100525_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100525_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100525_p0.sdf

Formula	C₃₃H₃₈N₂O₅
MW	542.67
InChIKey	QAOJWNKOVHGTRF-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.22
logP	5.5193
PSA	77.1
MR	161.173
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.94812
PM7_Total_Energy_ev	-6413.13546
PM7_Electronic_Energy_ev	-68724.7066
PM7_Dipole_Debye	3.08281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	513.75
PM7_COSMO_Volue_cubic_ang	701.02
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.9154389688249402
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(~{E},1~{S})-1-benzyl-3-phenyl-allyl]-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxamide
SMILES	c1ccc(cc1)C=CC(Cc2ccccc2)NC(=O)C3CCCCN3CC(=O)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)CN1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)/C=C/c1ccccc1
InChI	1/C33H38N2O5/c1-38-30-21-26(22-31(39-2)32(30)40-3)29(36)23-35-19-11-10-16-28(35)33(37)34-27(20-25-14-8-5-9-15-25)18-17-24-12-6-4-7-13-24/h4-9,12-15,17-18,21-22,27-28H,10-11,16,19-20,23H2,1-3H3,(H,34,37)/f/h34H
InChI_3D	1S/C33H38N2O5/c1-38-30-21-26(22-31(39-2)32(30)40-3)29(36)23-35-19-11-10-16-28(35)33(37)34-27(20-25-14-8-5-9-15-25)18-17-24-12-6-4-7-13-24/h4-9,12-15,17-18,21-22,27-28H,10-11,16,19-20,23H2,1-3H3,(H,34,37)/b18-17+/t27-,28+/m1/s1
AuxInfo	1/1/N:28,29,30,1,2,3,4,5,6,23,24,7,8,9,10,25,19,20,26,31,11,12,32,13,15,14,33,27,21,16,17,18,22,35,34,36,37,38,39,40/E:(1,2)(6,7)(8,9)(12,13)(14,15)(21,22)(30,31)(38,39)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d11s12;d9s10;s11;d12;d16s17;s13;w19;s14;;;s23;s23;s24;s22s25;;;;s15;s21;s20s31;s26s27s32;s22s33;d21;d22;s16s28;s17s29;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;/rC:-4.3163,5.1539,0;5.386,2.5022,0;-3.5496,5.7959,0;-4.1494,4.1679,0;4.6193,1.8602,0;5.2191,3.4882,0;-2.6063,5.4484,0;-3.2061,3.8204,0;3.6761,2.2077,0;4.2759,3.8357,0;1.7306,4.7579,0;.8631,6.2604,0;-2.4298,4.4589,0;.866,5.2604,0;3.4996,3.1972,0;2.6012,5.2605,0;1.7337,6.763,0;2.6071,6.2656,0;-.7877,3.8539,0;-.0192,4.4937,0;0,4.7604,0;1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4627,3.7579,0;.8632,8.2605,0;3.4731,7.7656,0;1.8575,3.8022,0;0,3.7604,0;.9192,4.1479,0;0,2.0104,0;.5734,3.2096,0;-.866,5.2604,0;2.1987,2.6108,0;3.4657,4.7579,0;1.7307,7.763,0;3.4731,6.7656,0;-4.7855,5.3268,0;5.8552,2.3294,0;-3.6352,6.2886,0;-4.5341,3.8486,0;4.7049,1.3676,0;5.6039,3.8075,0;-2.223,5.7694,0;-3.1227,3.3274,0;3.2927,1.8867,0;4.1925,4.3287,0;1.7299,4.2579,0;.4297,6.5098,0;-.7029,3.3612,0;-.1041,4.9864,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.9627,3.7594,0;3.4613,3.2579,0;3.9627,3.7565,0;.6145,7.8267,0;1.1119,8.6942,0;.4295,8.5092,0;2.9731,7.7656,0;3.9731,7.7656,0;3.4731,8.2656,0;1.6846,3.3331,0;2.0304,4.2714,0;.5,3.7604,0;-.5,3.7604,0;1.092,4.6171,0;.0807,3.1247,0;
Duplicates	CHEMBL100525_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100525_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100525_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100525_p0.sdf