CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188460_m2_s0_p0 (2530444)

Formula C₁₉H₁₈N₂O₂S

MW 338.42

InChIKey OQSLKWQIYRYOKJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

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 2.81

logP 4.6417

PSA 103.59

MR 96.7756

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.14589

PM7_Total_Energy_ev -3715.96051

PM7_Electronic_Energy_ev -27593.53266

PM7_Dipole_Debye 4.99245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 361.06

PM7_COSMO_Volue_cubic_ang 400.58

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 3.0228076463560334

OPENEYE_Name ~{N}-[(1~{R})-2-amino-1-(4-hydroxyphenyl)ethyl]-3-(2-thienyl)benzamide

SMILES c1cc(cc(c1)C(=O)NC(c2ccc(cc2)O)CN)c3cccs3

Canonical_SMILES NC[C@@H](c1ccc(cc1)O)NC(=O)c1cccc(c1)c1cccs1

InChI 1/C19H18N2O2S/c20-12-17(13-6-8-16(22)9-7-13)21-19(23)15-4-1-3-14(11-15)18-5-2-10-24-18/h1-11,17,22H,12,20H2,(H,21,23)/f/h21H

InChI_3D 1S/C19H18N2O2S/c20-12-17(13-6-8-16(22)9-7-13)21-19(23)15-4-1-3-14(11-15)18-5-2-10-24-18/h1-11,17,22H,12,20H2,(H,21,23)/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,11,10,18,14,12,13,15,19,16,17,20,21,23,22,24/E:(6,7)(8,9)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;;d5;s6;s2;;d2;s3d10;d4s10;s5d6;s7d8;d9s12;s13;;s14s18;s18;s17s19;d17;s15;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s21;s23;/rC:3.4257,2.5489,0;;2.4755,2.2371,0;4.1727,1.8763,0;7.4988,-2.2835,0;6.3379,-3.5729,0;8.2458,-2.9561,0;7.085,-4.2455,0;1.0015,0,0;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;3.9696,.8919,0;6.5486,-2.5953,0;8.0427,-3.9405,0;1.3133,.9518,0;4.7128,.2228,0;4.579,-2.1676,0;5.2481,-1.4244,0;3.9099,-2.9108,0;4.5049,-.7553,0;5.6638,.5319,0;8.7859,-4.6096,0;.5008,1.5426,0;3.5289,3.0381,0;-.2944,-.4041,0;2.1039,2.5716,0;4.6478,2.0323,0;7.602,-1.7943,0;5.8622,-3.7268,0;8.7209,-2.8001,0;6.9796,-4.7343,0;1.2949,-.4049,0;2.9065,.0981,0;-.7821,1.1061,0;4.2074,-1.8331,0;4.9506,-2.5022,0;5.5826,-1.0528,0;3.4208,-2.8069,0;4.0644,-3.3863,0;4.0294,-.9099,0;9.2614,-4.455,0;

Duplicates CHEMBL5188460_m2_s0_p0;CHEMBL5221809_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188460_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188460_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188460_m2_s0_p0.sdf

Formula	C₁₉H₁₈N₂O₂S
MW	338.42
InChIKey	OQSLKWQIYRYOKJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
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	2.81
logP	4.6417
PSA	103.59
MR	96.7756
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.14589
PM7_Total_Energy_ev	-3715.96051
PM7_Electronic_Energy_ev	-27593.53266
PM7_Dipole_Debye	4.99245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	361.06
PM7_COSMO_Volue_cubic_ang	400.58
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	3.0228076463560334
OPENEYE_Name	~{N}-[(1~{R})-2-amino-1-(4-hydroxyphenyl)ethyl]-3-(2-thienyl)benzamide
SMILES	c1cc(cc(c1)C(=O)NC(c2ccc(cc2)O)CN)c3cccs3
Canonical_SMILES	NC[C@@H](c1ccc(cc1)O)NC(=O)c1cccc(c1)c1cccs1
InChI	1/C19H18N2O2S/c20-12-17(13-6-8-16(22)9-7-13)21-19(23)15-4-1-3-14(11-15)18-5-2-10-24-18/h1-11,17,22H,12,20H2,(H,21,23)/f/h21H
InChI_3D	1S/C19H18N2O2S/c20-12-17(13-6-8-16(22)9-7-13)21-19(23)15-4-1-3-14(11-15)18-5-2-10-24-18/h1-11,17,22H,12,20H2,(H,21,23)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,11,10,18,14,12,13,15,19,16,17,20,21,23,22,24/E:(6,7)(8,9)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;;d5;s6;s2;;d2;s3d10;d4s10;s5d6;s7d8;d9s12;s13;;s14s18;s18;s17s19;d17;s15;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s21;s23;/rC:3.4257,2.5489,0;;2.4755,2.2371,0;4.1727,1.8763,0;7.4988,-2.2835,0;6.3379,-3.5729,0;8.2458,-2.9561,0;7.085,-4.2455,0;1.0015,0,0;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;3.9696,.8919,0;6.5486,-2.5953,0;8.0427,-3.9405,0;1.3133,.9518,0;4.7128,.2228,0;4.579,-2.1676,0;5.2481,-1.4244,0;3.9099,-2.9108,0;4.5049,-.7553,0;5.6638,.5319,0;8.7859,-4.6096,0;.5008,1.5426,0;3.5289,3.0381,0;-.2944,-.4041,0;2.1039,2.5716,0;4.6478,2.0323,0;7.602,-1.7943,0;5.8622,-3.7268,0;8.7209,-2.8001,0;6.9796,-4.7343,0;1.2949,-.4049,0;2.9065,.0981,0;-.7821,1.1061,0;4.2074,-1.8331,0;4.9506,-2.5022,0;5.5826,-1.0528,0;3.4208,-2.8069,0;4.0644,-3.3863,0;4.0294,-.9099,0;9.2614,-4.455,0;
Duplicates	CHEMBL5188460_m2_s0_p0;CHEMBL5221809_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188460_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188460_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188460_m2_s0_p0.sdf