CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194120 (2536694)

Formula C₁₅H₁₃Cl₂NO₄

MW 342.18

InChIKey GTCUXNNWARBPJB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.8304

PSA 89.79

MR 86.067

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.45256

PM7_Total_Energy_ev -3919.42845

PM7_Electronic_Energy_ev -25637.83563

PM7_Dipole_Debye 6.22193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 334.31

PM7_COSMO_Volue_cubic_ang 362.95

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 3.2208503417006176

OPENEYE_Name 4-[2-(3,5-dichloro-2-hydroxy-phenyl)ethylamino]-2-hydroxy-benzoic acid

SMILES c1cc(cc(c1C(=O)O)O)NCCc2cc(cc(c2O)Cl)Cl

Canonical_SMILES Clc1cc(CCNc2ccc(c(c2)O)C(=O)O)c(c(c1)Cl)O

InChI 1/C15H13Cl2NO4/c16-9-5-8(14(20)12(17)6-9)3-4-18-10-1-2-11(15(21)22)13(19)7-10/h1-2,5-7,18-20H,3-4H2,(H,21,22)/f/h21H

InChI_3D 1S/C15H13Cl2NO4/c16-9-5-8(14(20)12(17)6-9)3-4-18-10-1-2-11(15(21)22)13(19)7-10/h1-2,5-7,18-20H,3-4H2,(H,21,22)

AuxInfo 1/1/N:2,1,14,15,3,5,4,7,11,8,6,12,9,10,13,21,22,16,18,19,17,20/E:(21,22)/F:2,1,14,15,3,5,4,7,11,8,6,12,9,10,13,21,22,16,18,19,20,17/rA:35nCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s2d4;s4d6;s7;s3d5;s5d10;s6;s7;s14;s8s15;d13;s9;s10;s13;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s18;s19;s20;/rC:-.8675,.4975,0;;5.1991,.9925,0;.8675,1.5027,0;6.071,2.4926,0;-.8675,1.5027,0;4.333,1.4925,0;.8675,.4975,0;0,2.0104,0;4.336,2.4977,0;6.068,1.4874,0;5.2049,3.0029,0;-1.735,2.0001,0;3.4663,.9937,0;2.5995,.495,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,3.0104,0;3.4699,2.9976,0;-2.5995,1.4976,0;6.9319,.9837,0;5.2078,4.0028,0;-1.3001,.2469,0;0,-.5,0;5.1977,.4925,0;1.3012,1.7514,0;6.5054,2.7401,0;3.7157,.5604,0;3.2169,1.4271,0;2.8489,.0616,0;2.3502,.9284,0;1.7321,-.5038,0;-.433,3.2604,0;3.0369,2.7476,0;-3.0333,1.7463,0;

Duplicates CHEMBL5194120

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194120.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194120.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194120.sdf

Formula	C₁₅H₁₃Cl₂NO₄
MW	342.18
InChIKey	GTCUXNNWARBPJB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.8304
PSA	89.79
MR	86.067
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.45256
PM7_Total_Energy_ev	-3919.42845
PM7_Electronic_Energy_ev	-25637.83563
PM7_Dipole_Debye	6.22193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	334.31
PM7_COSMO_Volue_cubic_ang	362.95
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	3.2208503417006176
OPENEYE_Name	4-[2-(3,5-dichloro-2-hydroxy-phenyl)ethylamino]-2-hydroxy-benzoic acid
SMILES	c1cc(cc(c1C(=O)O)O)NCCc2cc(cc(c2O)Cl)Cl
Canonical_SMILES	Clc1cc(CCNc2ccc(c(c2)O)C(=O)O)c(c(c1)Cl)O
InChI	1/C15H13Cl2NO4/c16-9-5-8(14(20)12(17)6-9)3-4-18-10-1-2-11(15(21)22)13(19)7-10/h1-2,5-7,18-20H,3-4H2,(H,21,22)/f/h21H
InChI_3D	1S/C15H13Cl2NO4/c16-9-5-8(14(20)12(17)6-9)3-4-18-10-1-2-11(15(21)22)13(19)7-10/h1-2,5-7,18-20H,3-4H2,(H,21,22)
AuxInfo	1/1/N:2,1,14,15,3,5,4,7,11,8,6,12,9,10,13,21,22,16,18,19,17,20/E:(21,22)/F:2,1,14,15,3,5,4,7,11,8,6,12,9,10,13,21,22,16,18,19,20,17/rA:35nCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s2d4;s4d6;s7;s3d5;s5d10;s6;s7;s14;s8s15;d13;s9;s10;s13;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s18;s19;s20;/rC:-.8675,.4975,0;;5.1991,.9925,0;.8675,1.5027,0;6.071,2.4926,0;-.8675,1.5027,0;4.333,1.4925,0;.8675,.4975,0;0,2.0104,0;4.336,2.4977,0;6.068,1.4874,0;5.2049,3.0029,0;-1.735,2.0001,0;3.4663,.9937,0;2.5995,.495,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,3.0104,0;3.4699,2.9976,0;-2.5995,1.4976,0;6.9319,.9837,0;5.2078,4.0028,0;-1.3001,.2469,0;0,-.5,0;5.1977,.4925,0;1.3012,1.7514,0;6.5054,2.7401,0;3.7157,.5604,0;3.2169,1.4271,0;2.8489,.0616,0;2.3502,.9284,0;1.7321,-.5038,0;-.433,3.2604,0;3.0369,2.7476,0;-3.0333,1.7463,0;
Duplicates	CHEMBL5194120
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194120.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194120.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194120.sdf