CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100972_p0 (1027)

Formula C₃₀H₄₀N₂O₅

MW 508.66

InChIKey JMHOQAAVNVCZOM-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 79

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 6.08

logP 5.3227

PSA 77.1

MR 151.107

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.49991

PM7_Total_Energy_ev -6072.41588

PM7_Electronic_Energy_ev -64065.15578

PM7_Dipole_Debye 3.30605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 493.16

PM7_COSMO_Volue_cubic_ang 667.42

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 2.8666120915812066

OPENEYE_Name (1~{S},2~{S})-~{N}-[(1~{S})-3-methyl-1-[(~{E})-styryl]butyl]-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxamide

SMILES c1ccc(cc1)C=CC(CC(C)C)NC(=O)C2CCCCN2CC(=O)c3cc(c(c(c3)OC)OC)OC

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

InChI 1/C30H40N2O5/c1-21(2)17-24(15-14-22-11-7-6-8-12-22)31-30(34)25-13-9-10-16-32(25)20-26(33)23-18-27(35-3)29(37-5)28(19-23)36-4/h6-8,11-12,14-15,18-19,21,24-25H,9-10,13,16-17,20H2,1-5H3,(H,31,34)/f/h31H

InChI_3D 1S/C30H40N2O5/c1-21(2)17-24(15-14-22-11-7-6-8-12-22)31-30(34)25-13-9-10-16-32(25)20-26(33)23-18-27(35-3)29(37-5)28(19-23)36-4/h6-8,11-12,14-15,18-19,21,24-25H,9-10,13,16-17,20H2,1-5H3,(H,31,34)/b15-14+/t24-,25+/m1/s1

AuxInfo 1/1/N:22,23,24,25,26,1,2,3,17,18,4,5,19,13,14,20,28,6,7,27,30,8,9,29,21,15,10,11,12,16,32,31,33,34,35,36,37/E:(1,2)(3,4)(7,8)(11,12)(18,19)(27,28)(35,36)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s8;w13;s9;;;s17;s17;s18;s16s19;;;;;;s15;;s14s28;s22s23s28;s20s21s27;s16s29;d15;d16;s10s24;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s32;/rC:4.2797,-2.8078,0;3.513,-2.1657,0;5.2211,-2.4703,0;3.6895,-1.1761,0;5.3976,-1.4807,0;-.8631,5.5104,0;-1.7306,4.0079,0;4.6327,-.8286,0;-.866,4.5104,0;-1.7337,6.013,0;-2.6012,4.5105,0;-2.6071,5.5156,0;4.8083,.1559,0;4.0435,.8002,0;0,4.0104,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.5547,3.578,0;4.7458,4.738,0;-.8632,7.5105,0;-3.4627,3.0079,0;-3.4731,7.0156,0;0,3.0104,0;4.3947,2.7691,0;4.2191,1.7846,0;4.5702,3.7535,0;0,2.0104,0;3.2346,1.9602,0;.866,4.5104,0;2.9305,.2551,0;-1.7307,7.013,0;-3.4657,4.0079,0;-3.4731,6.0156,0;4.1919,-3.3,0;3.0431,-2.3364,0;5.603,-2.793,0;3.3062,-.8551,0;5.8682,-1.312,0;-.4297,5.7598,0;-1.7299,3.5079,0;5.2784,.3259,0;3.5733,.6301,0;.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;1.0404,1.9719,0;5.4669,3.0857,0;5.6425,4.0702,0;6.0469,3.4902,0;5.2381,4.6502,0;4.2536,4.8258,0;4.8336,5.2302,0;-.6145,7.0767,0;-1.1119,7.9442,0;-.4295,7.7592,0;-2.9628,3.0094,0;-3.9627,3.0064,0;-3.4613,2.5079,0;-3.9731,7.0156,0;-2.9731,7.0156,0;-3.4731,7.5156,0;.5,3.0104,0;-.5,3.0104,0;4.8869,2.6813,0;3.9024,2.8569,0;4.7113,1.6968,0;4.078,3.8413,0;3.0645,2.4304,0;

Duplicates CHEMBL100972_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100972_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100972_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100972_p0.sdf

Formula	C₃₀H₄₀N₂O₅
MW	508.66
InChIKey	JMHOQAAVNVCZOM-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	79
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	6.08
logP	5.3227
PSA	77.1
MR	151.107
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.49991
PM7_Total_Energy_ev	-6072.41588
PM7_Electronic_Energy_ev	-64065.15578
PM7_Dipole_Debye	3.30605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	493.16
PM7_COSMO_Volue_cubic_ang	667.42
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	2.8666120915812066
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(1~{S})-3-methyl-1-[(~{E})-styryl]butyl]-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxamide
SMILES	c1ccc(cc1)C=CC(CC(C)C)NC(=O)C2CCCCN2CC(=O)c3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)CN1CCCC[C@H]1C(=O)N[C@@H](CC(C)C)/C=C/c1ccccc1
InChI	1/C30H40N2O5/c1-21(2)17-24(15-14-22-11-7-6-8-12-22)31-30(34)25-13-9-10-16-32(25)20-26(33)23-18-27(35-3)29(37-5)28(19-23)36-4/h6-8,11-12,14-15,18-19,21,24-25H,9-10,13,16-17,20H2,1-5H3,(H,31,34)/f/h31H
InChI_3D	1S/C30H40N2O5/c1-21(2)17-24(15-14-22-11-7-6-8-12-22)31-30(34)25-13-9-10-16-32(25)20-26(33)23-18-27(35-3)29(37-5)28(19-23)36-4/h6-8,11-12,14-15,18-19,21,24-25H,9-10,13,16-17,20H2,1-5H3,(H,31,34)/b15-14+/t24-,25+/m1/s1
AuxInfo	1/1/N:22,23,24,25,26,1,2,3,17,18,4,5,19,13,14,20,28,6,7,27,30,8,9,29,21,15,10,11,12,16,32,31,33,34,35,36,37/E:(1,2)(3,4)(7,8)(11,12)(18,19)(27,28)(35,36)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s8;w13;s9;;;s17;s17;s18;s16s19;;;;;;s15;;s14s28;s22s23s28;s20s21s27;s16s29;d15;d16;s10s24;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s32;/rC:4.2797,-2.8078,0;3.513,-2.1657,0;5.2211,-2.4703,0;3.6895,-1.1761,0;5.3976,-1.4807,0;-.8631,5.5104,0;-1.7306,4.0079,0;4.6327,-.8286,0;-.866,4.5104,0;-1.7337,6.013,0;-2.6012,4.5105,0;-2.6071,5.5156,0;4.8083,.1559,0;4.0435,.8002,0;0,4.0104,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.5547,3.578,0;4.7458,4.738,0;-.8632,7.5105,0;-3.4627,3.0079,0;-3.4731,7.0156,0;0,3.0104,0;4.3947,2.7691,0;4.2191,1.7846,0;4.5702,3.7535,0;0,2.0104,0;3.2346,1.9602,0;.866,4.5104,0;2.9305,.2551,0;-1.7307,7.013,0;-3.4657,4.0079,0;-3.4731,6.0156,0;4.1919,-3.3,0;3.0431,-2.3364,0;5.603,-2.793,0;3.3062,-.8551,0;5.8682,-1.312,0;-.4297,5.7598,0;-1.7299,3.5079,0;5.2784,.3259,0;3.5733,.6301,0;.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;1.0404,1.9719,0;5.4669,3.0857,0;5.6425,4.0702,0;6.0469,3.4902,0;5.2381,4.6502,0;4.2536,4.8258,0;4.8336,5.2302,0;-.6145,7.0767,0;-1.1119,7.9442,0;-.4295,7.7592,0;-2.9628,3.0094,0;-3.9627,3.0064,0;-3.4613,2.5079,0;-3.9731,7.0156,0;-2.9731,7.0156,0;-3.4731,7.5156,0;.5,3.0104,0;-.5,3.0104,0;4.8869,2.6813,0;3.9024,2.8569,0;4.7113,1.6968,0;4.078,3.8413,0;3.0645,2.4304,0;
Duplicates	CHEMBL100972_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100972_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100972_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100972_p0.sdf