CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198640_m2_p0 (2541570)

Formula C₂₃H₂₂N₂O₂

MW 358.44

InChIKey OLHUVHVBXCRMKU-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 5.0772

PSA 72.19

MR 107.07

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.54752

PM7_Total_Energy_ev -4084.5789

PM7_Electronic_Energy_ev -32755.24654

PM7_Dipole_Debye 3.06696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 399.58

PM7_COSMO_Volue_cubic_ang 448.56

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 8.826

PM7_Global_Hardness_ev 4.413

PM7_Global_Softness_ev 0.22660321776569228

PM7_Chemical_Potential_ev -5.132

PM7_Electronigativity_ev 5.132

PM7_Back_Donation_Energy_ev -1.10325

PM7_Electrophilicity_ev 2.9840725130296852

OPENEYE_Name 3-(3-acetylphenyl)-~{N}-[(1~{R})-2-amino-1-phenyl-ethyl]benzamide

SMILES c1ccc(cc1)C(CN)NC(=O)c2cccc(c2)c3cccc(c3)C(=O)C

Canonical_SMILES NC[C@@H](c1ccccc1)NC(=O)c1cccc(c1)c1cccc(c1)C(=O)C

InChI 1/C23H22N2O2/c1-16(26)18-9-5-10-19(13-18)20-11-6-12-21(14-20)23(27)25-22(15-24)17-7-3-2-4-8-17/h2-14,22H,15,24H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C23H22N2O2/c1-16(26)18-9-5-10-19(13-18)20-11-6-12-21(14-20)23(27)25-22(15-24)17-7-3-2-4-8-17/h2-14,22H,15,24H2,1H3,(H,25,27)/t22-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,10,11,8,6,7,9,12,13,22,19,18,16,14,15,17,23,20,24,25,26,27/E:(3,4)(7,8)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s5;s2;d3;;;s6d12;s7d13s14;d8s12;d9s13;d10s11;s16;s17;s19;;s18s22;s22;s20s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s24;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;4.5142,8.0942,0;4.0129,3.7589,0;4.0167,7.2267,0;4.5104,4.6264,0;5.5194,8.0942,0;3.0077,3.7589,0;-.8675,1.5027,0;.8675,1.5027,0;5.5194,6.3592,0;3.0077,5.4939,0;4.5142,6.3592,0;4.0129,5.4939,0;6.0271,7.2267,0;2.5,4.6264,0;0,2.0104,0;7.0271,7.2267,0;1.5,4.6264,0;7.5271,8.0928,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;1,3.7604,0;7.5271,6.3607,0;1,5.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.2635,8.5269,0;4.2635,3.3263,0;3.5167,7.2267,0;5.0104,4.6264,0;5.7681,8.528,0;2.759,3.3252,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7681,5.9255,0;2.759,5.9277,0;7.9601,7.8428,0;7.094,8.3428,0;7.7771,8.5258,0;-1,4.2604,0;-1,3.2604,0;0,4.2604,0;-2.25,4.1934,0;-2.25,3.3274,0;1.25,3.3274,0;

Duplicates CHEMBL5198640_m2_p0;CHEMBL5222227_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198640_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198640_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198640_m2_p0.sdf

Formula	C₂₃H₂₂N₂O₂
MW	358.44
InChIKey	OLHUVHVBXCRMKU-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	5.0772
PSA	72.19
MR	107.07
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.54752
PM7_Total_Energy_ev	-4084.5789
PM7_Electronic_Energy_ev	-32755.24654
PM7_Dipole_Debye	3.06696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	399.58
PM7_COSMO_Volue_cubic_ang	448.56
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	8.826
PM7_Global_Hardness_ev	4.413
PM7_Global_Softness_ev	0.22660321776569228
PM7_Chemical_Potential_ev	-5.132
PM7_Electronigativity_ev	5.132
PM7_Back_Donation_Energy_ev	-1.10325
PM7_Electrophilicity_ev	2.9840725130296852
OPENEYE_Name	3-(3-acetylphenyl)-~{N}-[(1~{R})-2-amino-1-phenyl-ethyl]benzamide
SMILES	c1ccc(cc1)C(CN)NC(=O)c2cccc(c2)c3cccc(c3)C(=O)C
Canonical_SMILES	NC[C@@H](c1ccccc1)NC(=O)c1cccc(c1)c1cccc(c1)C(=O)C
InChI	1/C23H22N2O2/c1-16(26)18-9-5-10-19(13-18)20-11-6-12-21(14-20)23(27)25-22(15-24)17-7-3-2-4-8-17/h2-14,22H,15,24H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C23H22N2O2/c1-16(26)18-9-5-10-19(13-18)20-11-6-12-21(14-20)23(27)25-22(15-24)17-7-3-2-4-8-17/h2-14,22H,15,24H2,1H3,(H,25,27)/t22-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,10,11,8,6,7,9,12,13,22,19,18,16,14,15,17,23,20,24,25,26,27/E:(3,4)(7,8)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s5;s2;d3;;;s6d12;s7d13s14;d8s12;d9s13;d10s11;s16;s17;s19;;s18s22;s22;s20s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s24;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;4.5142,8.0942,0;4.0129,3.7589,0;4.0167,7.2267,0;4.5104,4.6264,0;5.5194,8.0942,0;3.0077,3.7589,0;-.8675,1.5027,0;.8675,1.5027,0;5.5194,6.3592,0;3.0077,5.4939,0;4.5142,6.3592,0;4.0129,5.4939,0;6.0271,7.2267,0;2.5,4.6264,0;0,2.0104,0;7.0271,7.2267,0;1.5,4.6264,0;7.5271,8.0928,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;1,3.7604,0;7.5271,6.3607,0;1,5.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.2635,8.5269,0;4.2635,3.3263,0;3.5167,7.2267,0;5.0104,4.6264,0;5.7681,8.528,0;2.759,3.3252,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7681,5.9255,0;2.759,5.9277,0;7.9601,7.8428,0;7.094,8.3428,0;7.7771,8.5258,0;-1,4.2604,0;-1,3.2604,0;0,4.2604,0;-2.25,4.1934,0;-2.25,3.3274,0;1.25,3.3274,0;
Duplicates	CHEMBL5198640_m2_p0;CHEMBL5222227_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198640_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198640_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198640_m2_p0.sdf