CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101756_p0 (1891)

Formula C₂₇H₃₄N₂O₂

MW 418.58

InChIKey WHKRVYHZFPLASH-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.07

logP 5.2969

PSA 49.41

MR 131.631

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.64071

PM7_Total_Energy_ev -4738.01544

PM7_Electronic_Energy_ev -44318.02306

PM7_Dipole_Debye 4.57853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 461.78

PM7_COSMO_Volue_cubic_ang 555.16

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 2.543464063041219

OPENEYE_Name (1~{S},2~{S})-~{N}-[(1~{S})-3-methyl-1-[(~{E})-styryl]butyl]-1-phenacyl-piperidine-2-carboxamide

SMILES c1ccc(cc1)C=CC(CC(C)C)NC(=O)C2CCCCN2CC(=O)c3ccccc3

Canonical_SMILES CC(C[C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1)/C=C/c1ccccc1)C

InChI 1/C27H34N2O2/c1-21(2)19-24(17-16-22-11-5-3-6-12-22)28-27(31)25-15-9-10-18-29(25)20-26(30)23-13-7-4-8-14-23/h3-8,11-14,16-17,21,24-25H,9-10,15,18-20H2,1-2H3,(H,28,31)/f/h28H

InChI_3D 1S/C27H34N2O2/c1-21(2)19-24(17-16-22-11-5-3-6-12-22)28-27(31)25-15-9-10-18-29(25)20-26(30)23-13-7-4-8-14-23/h3-8,11-14,16-17,21,24-25H,9-10,15,18-20H2,1-2H3,(H,28,31)/b17-16+/t24-,25+/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,17,18,7,8,9,10,19,13,14,20,25,24,27,11,12,26,21,15,16,29,28,30,31/E:(1,2)(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s12;;;s17;s17;s18;s16s19;;;s15;;s14s25;s22s23s25;s20s21s24;s16s26;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:4.2797,-2.8078,0;-2.6071,5.5156,0;3.513,-2.1657,0;5.2211,-2.4703,0;-2.61,4.5156,0;-1.7425,6.0181,0;3.6895,-1.1761,0;5.3976,-1.4807,0;-1.7395,4.013,0;-.872,5.5155,0;4.6327,-.8286,0;-.866,4.5104,0;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;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;4.1919,-3.3,0;-3.0401,5.7656,0;3.0431,-2.3364,0;5.603,-2.793,0;-3.0434,4.2662,0;-1.7432,6.5181,0;3.3062,-.8551,0;5.8682,-1.312,0;-1.7409,3.513,0;-.4397,5.7668,0;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;.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 CHEMBL101756_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101756_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101756_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101756_p0.sdf

Formula	C₂₇H₃₄N₂O₂
MW	418.58
InChIKey	WHKRVYHZFPLASH-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.07
logP	5.2969
PSA	49.41
MR	131.631
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.64071
PM7_Total_Energy_ev	-4738.01544
PM7_Electronic_Energy_ev	-44318.02306
PM7_Dipole_Debye	4.57853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	461.78
PM7_COSMO_Volue_cubic_ang	555.16
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	2.543464063041219
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(1~{S})-3-methyl-1-[(~{E})-styryl]butyl]-1-phenacyl-piperidine-2-carboxamide
SMILES	c1ccc(cc1)C=CC(CC(C)C)NC(=O)C2CCCCN2CC(=O)c3ccccc3
Canonical_SMILES	CC(C[C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1)/C=C/c1ccccc1)C
InChI	1/C27H34N2O2/c1-21(2)19-24(17-16-22-11-5-3-6-12-22)28-27(31)25-15-9-10-18-29(25)20-26(30)23-13-7-4-8-14-23/h3-8,11-14,16-17,21,24-25H,9-10,15,18-20H2,1-2H3,(H,28,31)/f/h28H
InChI_3D	1S/C27H34N2O2/c1-21(2)19-24(17-16-22-11-5-3-6-12-22)28-27(31)25-15-9-10-18-29(25)20-26(30)23-13-7-4-8-14-23/h3-8,11-14,16-17,21,24-25H,9-10,15,18-20H2,1-2H3,(H,28,31)/b17-16+/t24-,25+/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,17,18,7,8,9,10,19,13,14,20,25,24,27,11,12,26,21,15,16,29,28,30,31/E:(1,2)(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s12;;;s17;s17;s18;s16s19;;;s15;;s14s25;s22s23s25;s20s21s24;s16s26;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:4.2797,-2.8078,0;-2.6071,5.5156,0;3.513,-2.1657,0;5.2211,-2.4703,0;-2.61,4.5156,0;-1.7425,6.0181,0;3.6895,-1.1761,0;5.3976,-1.4807,0;-1.7395,4.013,0;-.872,5.5155,0;4.6327,-.8286,0;-.866,4.5104,0;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;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;4.1919,-3.3,0;-3.0401,5.7656,0;3.0431,-2.3364,0;5.603,-2.793,0;-3.0434,4.2662,0;-1.7432,6.5181,0;3.3062,-.8551,0;5.8682,-1.312,0;-1.7409,3.513,0;-.4397,5.7668,0;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;.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	CHEMBL101756_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101756_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101756_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101756_p0.sdf