CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107512_s0 (8025)

Formula C₃₀H₃₈N₂O₃

MW 474.64

InChIKey CSHLDROHEKTAAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.69

logP 5.1164

PSA 57.69

MR 143.693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.15127

PM7_Total_Energy_ev -5456.75642

PM7_Electronic_Energy_ev -57243.87751

PM7_Dipole_Debye 6.41061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 458.82

PM7_COSMO_Volue_cubic_ang 620.64

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 9.158

PM7_Global_Hardness_ev 4.579

PM7_Global_Softness_ev 0.21838829438742083

PM7_Chemical_Potential_ev -4.548

PM7_Electronigativity_ev 4.548

PM7_Back_Donation_Energy_ev -1.14475

PM7_Electrophilicity_ev 2.258604935575453

OPENEYE_Name (2~{R})-~{N}-benzyl-1-(2-cyclohexyl-2-oxo-acetyl)-~{N}-(3-phenylpropyl)piperidine-2-carboxamide

SMILES c1ccc(cc1)CCCN(C(=O)C2CCCCN2C(=O)C(=O)C3CCCCC3)Cc4ccccc4

Canonical_SMILES O=C([C@H]1CCCCN1C(=O)C(=O)C1CCCCC1)N(Cc1ccccc1)CCCc1ccccc1

InChI 1/C30H38N2O3/c33-28(26-18-8-3-9-19-26)30(35)32-22-11-10-20-27(32)29(34)31(23-25-15-6-2-7-16-25)21-12-17-24-13-4-1-5-14-24/h1-2,4-7,13-16,26-27H,3,8-12,17-23H2

InChI_3D 1S/C30H38N2O3/c33-28(26-18-8-3-9-19-26)30(35)32-22-11-10-20-27(32)29(34)31(23-25-15-6-2-7-16-25)21-12-17-24-13-4-1-5-14-24/h1-2,4-7,13-16,26-27H,3,8-12,17-23H2/t27-/m1/s1

AuxInfo 1/0/N:1,2,16,3,4,5,6,17,18,19,20,29,7,8,9,10,27,21,22,23,30,24,28,11,12,25,26,13,15,14,32,31,33,35,34/E:(4,5)(6,7)(8,9)(13,14)(15,16)(18,19)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;;s16;s16;;s19;s17;s18;s19;s20;s13s21s22;s15s23;s11;s12;s27;s29;s14s24s26;s15s28s30;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:6.044,-2.0086,0;3.5851,6.3739,0;5.0589,-2.1812,0;6.3924,-1.0712,0;4.2272,5.6072,0;2.5991,6.207,0;4.4159,-1.4087,0;5.7493,-.2987,0;3.8797,4.664,0;2.2516,5.2638,0;4.7578,-.4635,0;2.8901,4.4875,0;-.866,4.2604,0;0,3.7604,0;1.2132,2.441,0;-2.1613,7.5479,0;-2.5042,6.6085,0;-1.1773,7.7264,0;;-.8675,.4975,0;-1.8566,5.8398,0;-.5297,6.9576,0;.8675,.4975,0;-.8675,1.5027,0;-.866,6.0104,0;.8675,1.5027,0;4.118,.3051,0;2.5444,3.5492,0;3.4782,1.0737,0;2.8385,1.8422,0;0,2.0104,0;2.1987,2.6108,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;6.3639,-2.3929,0;3.758,6.8431,0;4.8868,-2.6506,0;6.8853,-.987,0;4.7198,5.6928,0;2.2798,6.5918,0;3.9234,-1.495,0;5.9236,.17,0;4.2007,4.2806,0;1.7586,5.1804,0;-2.1628,8.0479,0;-2.6538,7.6342,0;-2.9372,6.8585,0;-2.8252,6.2252,0;-.7451,7.9776,0;-1.3502,8.1955,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-2.2896,5.5898,0;-1.6865,5.3696,0;-.0952,6.7102,0;-.2098,7.3419,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.3733,5.9255,0;1.3597,1.4149,0;3.7337,-.0148,0;4.5023,.625,0;3.0136,3.3763,0;2.0752,3.722,0;3.094,.7538,0;3.8625,1.3936,0;2.4542,1.5224,0;3.2227,2.1621,0;

Duplicates CHEMBL107512_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107512_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107512_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107512_s0.sdf

Formula	C₃₀H₃₈N₂O₃
MW	474.64
InChIKey	CSHLDROHEKTAAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.69
logP	5.1164
PSA	57.69
MR	143.693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.15127
PM7_Total_Energy_ev	-5456.75642
PM7_Electronic_Energy_ev	-57243.87751
PM7_Dipole_Debye	6.41061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	458.82
PM7_COSMO_Volue_cubic_ang	620.64
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	9.158
PM7_Global_Hardness_ev	4.579
PM7_Global_Softness_ev	0.21838829438742083
PM7_Chemical_Potential_ev	-4.548
PM7_Electronigativity_ev	4.548
PM7_Back_Donation_Energy_ev	-1.14475
PM7_Electrophilicity_ev	2.258604935575453
OPENEYE_Name	(2~{R})-~{N}-benzyl-1-(2-cyclohexyl-2-oxo-acetyl)-~{N}-(3-phenylpropyl)piperidine-2-carboxamide
SMILES	c1ccc(cc1)CCCN(C(=O)C2CCCCN2C(=O)C(=O)C3CCCCC3)Cc4ccccc4
Canonical_SMILES	O=C([C@H]1CCCCN1C(=O)C(=O)C1CCCCC1)N(Cc1ccccc1)CCCc1ccccc1
InChI	1/C30H38N2O3/c33-28(26-18-8-3-9-19-26)30(35)32-22-11-10-20-27(32)29(34)31(23-25-15-6-2-7-16-25)21-12-17-24-13-4-1-5-14-24/h1-2,4-7,13-16,26-27H,3,8-12,17-23H2
InChI_3D	1S/C30H38N2O3/c33-28(26-18-8-3-9-19-26)30(35)32-22-11-10-20-27(32)29(34)31(23-25-15-6-2-7-16-25)21-12-17-24-13-4-1-5-14-24/h1-2,4-7,13-16,26-27H,3,8-12,17-23H2/t27-/m1/s1
AuxInfo	1/0/N:1,2,16,3,4,5,6,17,18,19,20,29,7,8,9,10,27,21,22,23,30,24,28,11,12,25,26,13,15,14,32,31,33,35,34/E:(4,5)(6,7)(8,9)(13,14)(15,16)(18,19)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;;s16;s16;;s19;s17;s18;s19;s20;s13s21s22;s15s23;s11;s12;s27;s29;s14s24s26;s15s28s30;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:6.044,-2.0086,0;3.5851,6.3739,0;5.0589,-2.1812,0;6.3924,-1.0712,0;4.2272,5.6072,0;2.5991,6.207,0;4.4159,-1.4087,0;5.7493,-.2987,0;3.8797,4.664,0;2.2516,5.2638,0;4.7578,-.4635,0;2.8901,4.4875,0;-.866,4.2604,0;0,3.7604,0;1.2132,2.441,0;-2.1613,7.5479,0;-2.5042,6.6085,0;-1.1773,7.7264,0;;-.8675,.4975,0;-1.8566,5.8398,0;-.5297,6.9576,0;.8675,.4975,0;-.8675,1.5027,0;-.866,6.0104,0;.8675,1.5027,0;4.118,.3051,0;2.5444,3.5492,0;3.4782,1.0737,0;2.8385,1.8422,0;0,2.0104,0;2.1987,2.6108,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;6.3639,-2.3929,0;3.758,6.8431,0;4.8868,-2.6506,0;6.8853,-.987,0;4.7198,5.6928,0;2.2798,6.5918,0;3.9234,-1.495,0;5.9236,.17,0;4.2007,4.2806,0;1.7586,5.1804,0;-2.1628,8.0479,0;-2.6538,7.6342,0;-2.9372,6.8585,0;-2.8252,6.2252,0;-.7451,7.9776,0;-1.3502,8.1955,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-2.2896,5.5898,0;-1.6865,5.3696,0;-.0952,6.7102,0;-.2098,7.3419,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.3733,5.9255,0;1.3597,1.4149,0;3.7337,-.0148,0;4.5023,.625,0;3.0136,3.3763,0;2.0752,3.722,0;3.094,.7538,0;3.8625,1.3936,0;2.4542,1.5224,0;3.2227,2.1621,0;
Duplicates	CHEMBL107512_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107512_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107512_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107512_s0.sdf