CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100276_p7 (296)

Formula C₂₁H₂₆ClN₂O

MW 357.9

InChIKey XFBLWWYGVKPLIZ-AHLOFSRMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.8484

PSA 33.54

MR 109.56

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.82604

PM7_Total_Energy_ev -3859.10319

PM7_Electronic_Energy_ev -30090.53241

PM7_Dipole_Debye 4.60874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.528

PM7_LUMO_Energy_ev -3.738

PM7_COSMO_Area_square_ang 397.03

PM7_COSMO_Volue_cubic_ang 447.5

PM7_Electron_Affinity_ev 3.738

PM7_Ionization_Energy_ev 11.528

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -7.633

PM7_Electronigativity_ev 7.633

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 7.479164184852375

OPENEYE_Name 3-(4-benzylpiperidin-1-ium-1-yl)-~{N}-(2-chlorophenyl)propanamide

SMILES c1ccc(cc1)CC2CC[NH+](CC2)CCC(=O)Nc3ccccc3Cl

Canonical_SMILES O=C(Nc1ccccc1Cl)CC[N@@H+]1CC[C@H](CC1)Cc1ccccc1

InChI 1/C21H25ClN2O/c22-19-8-4-5-9-20(19)23-21(25)12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)/p+1/fC21H26ClN2O/h23-24H/q+1

InChI_3D 1S/C21H25ClN2O/c22-19-8-4-5-9-20(19)23-21(25)12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)/p+1

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,8,14,15,20,16,17,21,19,10,18,12,11,13,25,23,22,24/E:(2,3)(6,7)(10,11)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s14s15;s10s18;s13;s20;s16s17s21;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s23;s22;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-5.6783,6.0529,0;-5.3436,6.9952,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-5.0339,5.2881,0;-4.3545,7.1747,0;1.7656,-2.1083,0;-4.0449,5.4675,0;-3.7001,6.4117,0;-2.4161,4.8783,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-3.4006,4.7027,0;-2.0759,5.8187,0;-2.7162,6.5902,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-6.1702,5.9636,0;-5.6674,7.3762,0;.9343,-3.1423,0;2.9295,-1.4714,0;-5.2033,4.8177,0;-4.1872,7.6458,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.5706,4.2326,0;.3221,2.3928,0;

Duplicates CHEMBL100276_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100276_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100276_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100276_p7.sdf

Formula	C₂₁H₂₆ClN₂O
MW	357.9
InChIKey	XFBLWWYGVKPLIZ-AHLOFSRMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.8484
PSA	33.54
MR	109.56
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.82604
PM7_Total_Energy_ev	-3859.10319
PM7_Electronic_Energy_ev	-30090.53241
PM7_Dipole_Debye	4.60874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.528
PM7_LUMO_Energy_ev	-3.738
PM7_COSMO_Area_square_ang	397.03
PM7_COSMO_Volue_cubic_ang	447.5
PM7_Electron_Affinity_ev	3.738
PM7_Ionization_Energy_ev	11.528
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-7.633
PM7_Electronigativity_ev	7.633
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	7.479164184852375
OPENEYE_Name	3-(4-benzylpiperidin-1-ium-1-yl)-~{N}-(2-chlorophenyl)propanamide
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)CCC(=O)Nc3ccccc3Cl
Canonical_SMILES	O=C(Nc1ccccc1Cl)CC[N@@H+]1CC[C@H](CC1)Cc1ccccc1
InChI	1/C21H25ClN2O/c22-19-8-4-5-9-20(19)23-21(25)12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)/p+1/fC21H26ClN2O/h23-24H/q+1
InChI_3D	1S/C21H25ClN2O/c22-19-8-4-5-9-20(19)23-21(25)12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)/p+1
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,8,14,15,20,16,17,21,19,10,18,12,11,13,25,23,22,24/E:(2,3)(6,7)(10,11)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s14s15;s10s18;s13;s20;s16s17s21;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s23;s22;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-5.6783,6.0529,0;-5.3436,6.9952,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-5.0339,5.2881,0;-4.3545,7.1747,0;1.7656,-2.1083,0;-4.0449,5.4675,0;-3.7001,6.4117,0;-2.4161,4.8783,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-3.4006,4.7027,0;-2.0759,5.8187,0;-2.7162,6.5902,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-6.1702,5.9636,0;-5.6674,7.3762,0;.9343,-3.1423,0;2.9295,-1.4714,0;-5.2033,4.8177,0;-4.1872,7.6458,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.5706,4.2326,0;.3221,2.3928,0;
Duplicates	CHEMBL100276_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100276_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100276_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100276_p7.sdf