CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101973_p0 (2121)

Formula C₂₃H₃₀N₂O

MW 350.5

InChIKey PGUJYTCXPVJDRD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 4.5432

PSA 32.34

MR 113.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.69213

PM7_Total_Energy_ev -3898.23042

PM7_Electronic_Energy_ev -31816.53559

PM7_Dipole_Debye 3.25122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev 0.104

PM7_COSMO_Area_square_ang 412.42

PM7_COSMO_Volue_cubic_ang 466.26

PM7_Electron_Affinity_ev -0.104

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.893

PM7_Global_Hardness_ev 4.4465

PM7_Global_Softness_ev 0.2248959856066569

PM7_Chemical_Potential_ev -4.3425

PM7_Electronigativity_ev 4.3425

PM7_Back_Donation_Energy_ev -1.111625

PM7_Electrophilicity_ev 2.120466237490161

OPENEYE_Name 3-(4-benzyl-1-piperidyl)-~{N}-(2-ethylphenyl)propanamide

SMILES c1ccc(cc1)CC2CCN(CC2)CCC(=O)Nc3ccccc3CC

Canonical_SMILES CCc1ccccc1NC(=O)CCN1CCC(CC1)Cc1ccccc1

InChI 1/C23H30N2O/c1-2-21-10-6-7-11-22(21)24-23(26)14-17-25-15-12-20(13-16-25)18-19-8-4-3-5-9-19/h3-11,20H,2,12-18H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H30N2O/c1-2-21-10-6-7-11-22(21)24-23(26)14-17-25-15-12-20(13-16-25)18-19-8-4-3-5-9-19/h3-11,20H,2,12-18H2,1H3,(H,24,26)

AuxInfo 1/1/N:19,21,1,2,3,4,5,6,7,8,9,14,15,22,16,17,23,20,10,18,11,12,13,25,24,26/E:(4,5)(8,9)(12,13)(15,16)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s14s15;;s10s18;s11s19;s13;s22;s16s17s23;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-.866,8.5208,0;.0015,8.0233,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-1.7335,8.0233,0;.0015,7.0181,0;1.7656,-2.1083,0;-1.7335,7.0181,0;-.866,6.5104,0;0,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.4685,6.0232,0;1.1236,-1.3417,0;-2.601,6.5207,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,5.5104,0;.866,5.5104,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-.866,9.0208,0;.4341,8.2739,0;.9343,-3.1423,0;2.9295,-1.4714,0;-2.1662,8.2739,0;.4352,6.7694,0;-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;1.3597,1.4149,0;-.321,-.3833,0;-3.2198,5.5895,0;-3.7172,6.457,0;-3.9023,5.7745,0;.7402,-1.6627,0;1.5069,-1.0206,0;-2.3523,6.0869,0;-2.8497,6.9544,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.299,5.2604,0;

Duplicates CHEMBL101973_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101973_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101973_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101973_p0.sdf

Formula	C₂₃H₃₀N₂O
MW	350.5
InChIKey	PGUJYTCXPVJDRD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	4.5432
PSA	32.34
MR	113.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.69213
PM7_Total_Energy_ev	-3898.23042
PM7_Electronic_Energy_ev	-31816.53559
PM7_Dipole_Debye	3.25122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	0.104
PM7_COSMO_Area_square_ang	412.42
PM7_COSMO_Volue_cubic_ang	466.26
PM7_Electron_Affinity_ev	-0.104
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.893
PM7_Global_Hardness_ev	4.4465
PM7_Global_Softness_ev	0.2248959856066569
PM7_Chemical_Potential_ev	-4.3425
PM7_Electronigativity_ev	4.3425
PM7_Back_Donation_Energy_ev	-1.111625
PM7_Electrophilicity_ev	2.120466237490161
OPENEYE_Name	3-(4-benzyl-1-piperidyl)-~{N}-(2-ethylphenyl)propanamide
SMILES	c1ccc(cc1)CC2CCN(CC2)CCC(=O)Nc3ccccc3CC
Canonical_SMILES	CCc1ccccc1NC(=O)CCN1CCC(CC1)Cc1ccccc1
InChI	1/C23H30N2O/c1-2-21-10-6-7-11-22(21)24-23(26)14-17-25-15-12-20(13-16-25)18-19-8-4-3-5-9-19/h3-11,20H,2,12-18H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H30N2O/c1-2-21-10-6-7-11-22(21)24-23(26)14-17-25-15-12-20(13-16-25)18-19-8-4-3-5-9-19/h3-11,20H,2,12-18H2,1H3,(H,24,26)
AuxInfo	1/1/N:19,21,1,2,3,4,5,6,7,8,9,14,15,22,16,17,23,20,10,18,11,12,13,25,24,26/E:(4,5)(8,9)(12,13)(15,16)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s14s15;;s10s18;s11s19;s13;s22;s16s17s23;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-.866,8.5208,0;.0015,8.0233,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-1.7335,8.0233,0;.0015,7.0181,0;1.7656,-2.1083,0;-1.7335,7.0181,0;-.866,6.5104,0;0,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.4685,6.0232,0;1.1236,-1.3417,0;-2.601,6.5207,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,5.5104,0;.866,5.5104,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-.866,9.0208,0;.4341,8.2739,0;.9343,-3.1423,0;2.9295,-1.4714,0;-2.1662,8.2739,0;.4352,6.7694,0;-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;1.3597,1.4149,0;-.321,-.3833,0;-3.2198,5.5895,0;-3.7172,6.457,0;-3.9023,5.7745,0;.7402,-1.6627,0;1.5069,-1.0206,0;-2.3523,6.0869,0;-2.8497,6.9544,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.299,5.2604,0;
Duplicates	CHEMBL101973_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101973_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101973_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101973_p0.sdf