CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188073_m2_p0 (2530010)

Formula C₂₁H₂₀N₂O₂

MW 332.4

InChIKey VBRIEVZJTYUAHM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 4.5802

PSA 75.35

MR 98.8986

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.77186

PM7_Total_Energy_ev -3811.8701

PM7_Electronic_Energy_ev -29307.69833

PM7_Dipole_Debye 2.78302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 369.49

PM7_COSMO_Volue_cubic_ang 411.41

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 2.700505463236968

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

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

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

InChI 1/C21H20N2O2/c22-14-20(15-6-2-1-3-7-15)23-21(25)18-10-4-8-16(12-18)17-9-5-11-19(24)13-17/h1-13,20,24H,14,22H2,(H,23,25)/f/h23H

InChI_3D 1S/C21H20N2O2/c22-14-20(15-6-2-1-3-7-15)23-21(25)18-10-4-8-16(12-18)17-9-5-11-19(24)13-17/h1-13,20,24H,14,22H2,(H,23,25)/t20-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,7,8,11,12,13,20,17,14,15,16,18,21,19,22,23,25,24/E:(2,3)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s2;d3;s5;;;s6d12;s7d13s14;d8s12;d9s10;d11s13;s16;;s17s20;s20;s19s21;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s22;s23;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.0015,7.7733,0;4.3338,8.2746,0;.866,8.2708,0;3.4663,7.7771,0;-.0015,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;4.3338,9.2798,0;1.7335,6.7681,0;2.5988,9.2798,0;1.7335,7.7733,0;2.5988,8.2746,0;.866,6.2604,0;0,2.0104,0;3.4663,9.7875,0;.866,5.2604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,4.7604,0;1.7321,4.7604,0;3.4663,10.7875,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,8.0239,0;4.7665,8.0239,0;.866,8.7708,0;3.4663,7.2771,0;-.4352,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7676,9.5285,0;2.1673,6.5194,0;2.1651,9.5285,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2.25,3.3274,0;-2.25,4.1934,0;-.433,5.0104,0;3.8993,11.0375,0;

Duplicates CHEMBL5188073_m2_p0;CHEMBL5221805_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188073_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188073_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188073_m2_p0.sdf

Formula	C₂₁H₂₀N₂O₂
MW	332.4
InChIKey	VBRIEVZJTYUAHM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	4.5802
PSA	75.35
MR	98.8986
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.77186
PM7_Total_Energy_ev	-3811.8701
PM7_Electronic_Energy_ev	-29307.69833
PM7_Dipole_Debye	2.78302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	369.49
PM7_COSMO_Volue_cubic_ang	411.41
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	2.700505463236968
OPENEYE_Name	~{N}-[(1~{R})-2-amino-1-phenyl-ethyl]-3-(3-hydroxyphenyl)benzamide
SMILES	c1ccc(cc1)C(CN)NC(=O)c2cccc(c2)c3cccc(c3)O
Canonical_SMILES	NC[C@@H](c1ccccc1)NC(=O)c1cccc(c1)c1cccc(c1)O
InChI	1/C21H20N2O2/c22-14-20(15-6-2-1-3-7-15)23-21(25)18-10-4-8-16(12-18)17-9-5-11-19(24)13-17/h1-13,20,24H,14,22H2,(H,23,25)/f/h23H
InChI_3D	1S/C21H20N2O2/c22-14-20(15-6-2-1-3-7-15)23-21(25)18-10-4-8-16(12-18)17-9-5-11-19(24)13-17/h1-13,20,24H,14,22H2,(H,23,25)/t20-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,7,8,11,12,13,20,17,14,15,16,18,21,19,22,23,25,24/E:(2,3)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s2;d3;s5;;;s6d12;s7d13s14;d8s12;d9s10;d11s13;s16;;s17s20;s20;s19s21;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s22;s23;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.0015,7.7733,0;4.3338,8.2746,0;.866,8.2708,0;3.4663,7.7771,0;-.0015,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;4.3338,9.2798,0;1.7335,6.7681,0;2.5988,9.2798,0;1.7335,7.7733,0;2.5988,8.2746,0;.866,6.2604,0;0,2.0104,0;3.4663,9.7875,0;.866,5.2604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,4.7604,0;1.7321,4.7604,0;3.4663,10.7875,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,8.0239,0;4.7665,8.0239,0;.866,8.7708,0;3.4663,7.2771,0;-.4352,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7676,9.5285,0;2.1673,6.5194,0;2.1651,9.5285,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2.25,3.3274,0;-2.25,4.1934,0;-.433,5.0104,0;3.8993,11.0375,0;
Duplicates	CHEMBL5188073_m2_p0;CHEMBL5221805_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188073_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188073_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188073_m2_p0.sdf