CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186124 (2527954)

Formula C₁₄H₁₁Cl₂NO₄

MW 328.15

InChIKey FWZLZXGGKOBMSF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

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 2.52

logP 3.7879

PSA 89.79

MR 81.26

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.60735

PM7_Total_Energy_ev -3769.10242

PM7_Electronic_Energy_ev -23698.00689

PM7_Dipole_Debye 4.37728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 317.61

PM7_COSMO_Volue_cubic_ang 340.66

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 3.1360562113546937

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

SMILES c1cc(c(cc1NCc2cc(cc(c2O)Cl)Cl)C(=O)O)O

Canonical_SMILES Clc1cc(CNc2ccc(c(c2)C(=O)O)O)c(c(c1)Cl)O

InChI 1/C14H11Cl2NO4/c15-8-3-7(13(19)11(16)4-8)6-17-9-1-2-12(18)10(5-9)14(20)21/h1-5,17-19H,6H2,(H,20,21)/f/h20H

InChI_3D 1S/C14H11Cl2NO4/c15-8-3-7(13(19)11(16)4-8)6-17-9-1-2-12(18)10(5-9)14(20)21/h1-5,17-19H,6H2,(H,20,21)

AuxInfo 1/1/N:1,2,4,5,3,14,7,11,8,6,12,9,10,13,20,21,15,17,18,16,19/E:(20,21)/F:1,2,4,5,3,14,7,11,8,6,12,9,10,13,20,21,15,17,18,19,16/rA:32nCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHH/rB:d1;;;;s3;d4;s1d3;s2d6;s7;s4d5;s5d10;s6;s7;s8s14;d13;s9;s10;s13;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s17;s18;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;1.7335,-3,0;3.4686,-3.0025,0;.8675,1.5027,0;1.7321,-2,0;;0,2.0104,0;2.6033,-1.4987,0;2.5974,-3.5038,0;3.476,-1.9974,0;1.735,2.0001,0;.866,-1.5,0;0,-1,0;2.5995,1.4976,0;0,3.0104,0;2.6018,-.4987,0;1.7379,3.0001,0;2.5945,-4.5038,0;4.3428,-1.4986,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3001,-3.2494,0;3.9005,-3.2544,0;.616,-1.933,0;1.116,-1.067,0;-.433,-1.25,0;-.433,3.2604,0;2.1684,-.2493,0;2.1717,3.2489,0;

Duplicates CHEMBL5186124

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186124.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186124.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186124.sdf

Formula	C₁₄H₁₁Cl₂NO₄
MW	328.15
InChIKey	FWZLZXGGKOBMSF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
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	2.52
logP	3.7879
PSA	89.79
MR	81.26
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.60735
PM7_Total_Energy_ev	-3769.10242
PM7_Electronic_Energy_ev	-23698.00689
PM7_Dipole_Debye	4.37728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	317.61
PM7_COSMO_Volue_cubic_ang	340.66
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	3.1360562113546937
OPENEYE_Name	5-[(3,5-dichloro-2-hydroxy-phenyl)methylamino]-2-hydroxy-benzoic acid
SMILES	c1cc(c(cc1NCc2cc(cc(c2O)Cl)Cl)C(=O)O)O
Canonical_SMILES	Clc1cc(CNc2ccc(c(c2)C(=O)O)O)c(c(c1)Cl)O
InChI	1/C14H11Cl2NO4/c15-8-3-7(13(19)11(16)4-8)6-17-9-1-2-12(18)10(5-9)14(20)21/h1-5,17-19H,6H2,(H,20,21)/f/h20H
InChI_3D	1S/C14H11Cl2NO4/c15-8-3-7(13(19)11(16)4-8)6-17-9-1-2-12(18)10(5-9)14(20)21/h1-5,17-19H,6H2,(H,20,21)
AuxInfo	1/1/N:1,2,4,5,3,14,7,11,8,6,12,9,10,13,20,21,15,17,18,16,19/E:(20,21)/F:1,2,4,5,3,14,7,11,8,6,12,9,10,13,20,21,15,17,18,19,16/rA:32nCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHH/rB:d1;;;;s3;d4;s1d3;s2d6;s7;s4d5;s5d10;s6;s7;s8s14;d13;s9;s10;s13;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s17;s18;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;1.7335,-3,0;3.4686,-3.0025,0;.8675,1.5027,0;1.7321,-2,0;;0,2.0104,0;2.6033,-1.4987,0;2.5974,-3.5038,0;3.476,-1.9974,0;1.735,2.0001,0;.866,-1.5,0;0,-1,0;2.5995,1.4976,0;0,3.0104,0;2.6018,-.4987,0;1.7379,3.0001,0;2.5945,-4.5038,0;4.3428,-1.4986,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3001,-3.2494,0;3.9005,-3.2544,0;.616,-1.933,0;1.116,-1.067,0;-.433,-1.25,0;-.433,3.2604,0;2.1684,-.2493,0;2.1717,3.2489,0;
Duplicates	CHEMBL5186124
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186124.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186124.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186124.sdf