CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103303_p7 (3409)

Formula C₂₁H₂₇N₂O

MW 323.46

InChIKey MXLNSGUGFGDRLN-SSCFLXMBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

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 3.82

logP 4.195

PSA 33.54

MR 104.55

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.2671

PM7_Total_Energy_ev -3605.60415

PM7_Electronic_Energy_ev -28049.24735

PM7_Dipole_Debye 4.38902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.293

PM7_LUMO_Energy_ev -3.709

PM7_COSMO_Area_square_ang 380.56

PM7_COSMO_Volue_cubic_ang 425.67

PM7_Electron_Affinity_ev 3.709

PM7_Ionization_Energy_ev 11.293

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -7.501

PM7_Electronigativity_ev 7.501

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 7.418908359704641

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

SMILES c1ccc(cc1)CC2CC[NH+](CC2)CCC(=O)Nc3ccccc3

Canonical_SMILES O=C(Nc1ccccc1)CC[N@@H+]1CC[C@H](CC1)Cc1ccccc1

InChI 1/C21H26N2O/c24-21(22-20-9-5-2-6-10-20)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)/p+1/fC21H27N2O/h22-23H/q+1

InChI_3D 1S/C21H26N2O/c24-21(22-20-9-5-2-6-10-20)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)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,15,20,16,17,21,19,11,18,12,13,23,22,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;s11s18;s13;s20;s16s17s21;s12s13;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;s22;/rC:3.0564,-3.6496,0;-5.3401,7.005,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-4.3562,7.1835,0;-5.6831,6.0656,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-3.7085,6.4147,0;-5.0354,5.2969,0;1.7656,-2.1083,0;-4.0449,5.4675,0;-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;3.3774,-4.033,0;-5.6623,7.3874,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-4.1868,7.6539,0;-6.1754,5.9785,0;.9343,-3.1423,0;2.9295,-1.4714,0;-3.2165,6.504,0;-5.2069,4.8272,0;-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 CHEMBL103303_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103303_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103303_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103303_p7.sdf

Formula	C₂₁H₂₇N₂O
MW	323.46
InChIKey	MXLNSGUGFGDRLN-SSCFLXMBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
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	3.82
logP	4.195
PSA	33.54
MR	104.55
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.2671
PM7_Total_Energy_ev	-3605.60415
PM7_Electronic_Energy_ev	-28049.24735
PM7_Dipole_Debye	4.38902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.293
PM7_LUMO_Energy_ev	-3.709
PM7_COSMO_Area_square_ang	380.56
PM7_COSMO_Volue_cubic_ang	425.67
PM7_Electron_Affinity_ev	3.709
PM7_Ionization_Energy_ev	11.293
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-7.501
PM7_Electronigativity_ev	7.501
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	7.418908359704641
OPENEYE_Name	3-(4-benzylpiperidin-1-ium-1-yl)-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)CCC(=O)Nc3ccccc3
Canonical_SMILES	O=C(Nc1ccccc1)CC[N@@H+]1CC[C@H](CC1)Cc1ccccc1
InChI	1/C21H26N2O/c24-21(22-20-9-5-2-6-10-20)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)/p+1/fC21H27N2O/h22-23H/q+1
InChI_3D	1S/C21H26N2O/c24-21(22-20-9-5-2-6-10-20)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)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,15,20,16,17,21,19,11,18,12,13,23,22,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;s11s18;s13;s20;s16s17s21;s12s13;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;s22;/rC:3.0564,-3.6496,0;-5.3401,7.005,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-4.3562,7.1835,0;-5.6831,6.0656,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-3.7085,6.4147,0;-5.0354,5.2969,0;1.7656,-2.1083,0;-4.0449,5.4675,0;-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;3.3774,-4.033,0;-5.6623,7.3874,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-4.1868,7.6539,0;-6.1754,5.9785,0;.9343,-3.1423,0;2.9295,-1.4714,0;-3.2165,6.504,0;-5.2069,4.8272,0;-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	CHEMBL103303_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103303_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103303_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103303_p7.sdf