CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101388_p0 (1464)

Formula C₂₁H₂₆N₂O

MW 322.45

InChIKey ZLVPRFDTUNVSKD-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

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 3.79

logP 3.6999

PSA 32.34

MR 102.271

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.30547

PM7_Total_Energy_ev -3598.02586

PM7_Electronic_Energy_ev -27874.62163

PM7_Dipole_Debye 2.94001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 377.66

PM7_COSMO_Volue_cubic_ang 424.78

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 2.505442502716407

OPENEYE_Name ~{N}-[2-(4-benzyl-1-piperidyl)ethyl]benzamide

SMILES c1ccc(cc1)C(=O)NCCN2CCC(CC2)Cc3ccccc3

Canonical_SMILES O=C(c1ccccc1)NCCN1CCC(CC1)Cc1ccccc1

InChI 1/C21H26N2O/c24-21(20-9-5-2-6-10-20)22-13-16-23-14-11-19(12-15-23)17-18-7-3-1-4-8-18/h1-10,19H,11-17H2,(H,22,24)/f/h22H

InChI_3D 1S/C21H26N2O/c24-21(20-9-5-2-6-10-20)22-13-16-23-14-11-19(12-15-23)17-18-7-3-1-4-8-18/h1-10,19H,11-17H2,(H,22,24)

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,14,15,21,16,17,20,19,12,18,11,13,23,22,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;s14;s15;s14s15;s12s18;;s20;s16s17s20;s13s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-.866,8.5208,0;3.0564,-3.6496,0;.0015,8.0233,0;-1.7335,8.0233,0;2.0719,-3.8252,0;3.4021,-2.7112,0;.0015,7.0181,0;-1.7335,7.0181,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-.866,6.5104,0;1.7656,-2.1083,0;-.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,5.0104,0;-1.7321,5.0104,0;-.866,9.0208,0;3.3774,-4.033,0;.4341,8.2739,0;-2.1662,8.2739,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.4352,6.7694,0;-2.1673,6.7694,0;.9343,-3.1423,0;2.9295,-1.4714,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;

Duplicates CHEMBL101388_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101388_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101388_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101388_p0.sdf

Formula	C₂₁H₂₆N₂O
MW	322.45
InChIKey	ZLVPRFDTUNVSKD-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
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	3.79
logP	3.6999
PSA	32.34
MR	102.271
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.30547
PM7_Total_Energy_ev	-3598.02586
PM7_Electronic_Energy_ev	-27874.62163
PM7_Dipole_Debye	2.94001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	377.66
PM7_COSMO_Volue_cubic_ang	424.78
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	2.505442502716407
OPENEYE_Name	~{N}-[2-(4-benzyl-1-piperidyl)ethyl]benzamide
SMILES	c1ccc(cc1)C(=O)NCCN2CCC(CC2)Cc3ccccc3
Canonical_SMILES	O=C(c1ccccc1)NCCN1CCC(CC1)Cc1ccccc1
InChI	1/C21H26N2O/c24-21(20-9-5-2-6-10-20)22-13-16-23-14-11-19(12-15-23)17-18-7-3-1-4-8-18/h1-10,19H,11-17H2,(H,22,24)/f/h22H
InChI_3D	1S/C21H26N2O/c24-21(20-9-5-2-6-10-20)22-13-16-23-14-11-19(12-15-23)17-18-7-3-1-4-8-18/h1-10,19H,11-17H2,(H,22,24)
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,14,15,21,16,17,20,19,12,18,11,13,23,22,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;s14;s15;s14s15;s12s18;;s20;s16s17s20;s13s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-.866,8.5208,0;3.0564,-3.6496,0;.0015,8.0233,0;-1.7335,8.0233,0;2.0719,-3.8252,0;3.4021,-2.7112,0;.0015,7.0181,0;-1.7335,7.0181,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-.866,6.5104,0;1.7656,-2.1083,0;-.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,5.0104,0;-1.7321,5.0104,0;-.866,9.0208,0;3.3774,-4.033,0;.4341,8.2739,0;-2.1662,8.2739,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.4352,6.7694,0;-2.1673,6.7694,0;.9343,-3.1423,0;2.9295,-1.4714,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;
Duplicates	CHEMBL101388_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101388_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101388_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101388_p0.sdf