CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188826 (2530822)

Formula C₁₃H₉ClFNO₃

MW 281.67

InChIKey GQTNQPCFGCWJSD-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.2156

PSA 69.56

MR 69.6702

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.27224

PM7_Total_Energy_ev -3522.90173

PM7_Electronic_Energy_ev -20561.59987

PM7_Dipole_Debye 2.45848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 273.69

PM7_COSMO_Volue_cubic_ang 294.48

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.3731604693595068

OPENEYE_Name ~{N}-(2-chloro-4-hydroxy-phenyl)-5-fluoro-2-hydroxy-benzamide

SMILES c1cc(cc(c1NC(=O)c2cc(ccc2O)F)Cl)O

Canonical_SMILES Oc1ccc(c(c1)Cl)NC(=O)c1cc(F)ccc1O

InChI 1/C13H9ClFNO3/c14-10-6-8(17)2-3-11(10)16-13(19)9-5-7(15)1-4-12(9)18/h1-6,17-18H,(H,16,19)/f/h16H

InChI_3D 1S/C13H9ClFNO3/c14-10-6-8(17)2-3-11(10)16-13(19)9-5-7(15)1-4-12(9)18/h1-6,17-18H,(H,16,19)

AuxInfo 1/1/N:4,2,1,3,5,6,11,9,7,12,8,10,13,19,18,14,16,17,15/F:m/rA:28nCCCCCCCCCCCCCNOOOFClHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;s8s13;d13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s16;s17;/rC:-.8675,.4975,0;;-5.202,1.9874,0;-5.2064,2.9926,0;-3.4715,3.0002,0;.8675,1.5027,0;-3.467,1.995,0;-.8675,1.5027,0;.8675,.4975,0;-4.3323,1.4937,0;-4.3412,3.5041,0;0,2.0104,0;-2.5995,1.4976,0;-1.735,2.0001,0;-2.5966,.4976,0;1.7328,-.0038,0;-4.3279,.4937,0;-4.3456,4.5041,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-5.6336,1.7349,0;-5.6413,3.2394,0;-3.0388,3.2509,0;1.3012,1.7514,0;-1.7365,2.5001,0;2.1662,.2456,0;-3.8938,.2456,0;

Duplicates CHEMBL5188826

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188826.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188826.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188826.sdf

Formula	C₁₃H₉ClFNO₃
MW	281.67
InChIKey	GQTNQPCFGCWJSD-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.2156
PSA	69.56
MR	69.6702
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.27224
PM7_Total_Energy_ev	-3522.90173
PM7_Electronic_Energy_ev	-20561.59987
PM7_Dipole_Debye	2.45848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	273.69
PM7_COSMO_Volue_cubic_ang	294.48
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.3731604693595068
OPENEYE_Name	~{N}-(2-chloro-4-hydroxy-phenyl)-5-fluoro-2-hydroxy-benzamide
SMILES	c1cc(cc(c1NC(=O)c2cc(ccc2O)F)Cl)O
Canonical_SMILES	Oc1ccc(c(c1)Cl)NC(=O)c1cc(F)ccc1O
InChI	1/C13H9ClFNO3/c14-10-6-8(17)2-3-11(10)16-13(19)9-5-7(15)1-4-12(9)18/h1-6,17-18H,(H,16,19)/f/h16H
InChI_3D	1S/C13H9ClFNO3/c14-10-6-8(17)2-3-11(10)16-13(19)9-5-7(15)1-4-12(9)18/h1-6,17-18H,(H,16,19)
AuxInfo	1/1/N:4,2,1,3,5,6,11,9,7,12,8,10,13,19,18,14,16,17,15/F:m/rA:28nCCCCCCCCCCCCCNOOOFClHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;s8s13;d13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s16;s17;/rC:-.8675,.4975,0;;-5.202,1.9874,0;-5.2064,2.9926,0;-3.4715,3.0002,0;.8675,1.5027,0;-3.467,1.995,0;-.8675,1.5027,0;.8675,.4975,0;-4.3323,1.4937,0;-4.3412,3.5041,0;0,2.0104,0;-2.5995,1.4976,0;-1.735,2.0001,0;-2.5966,.4976,0;1.7328,-.0038,0;-4.3279,.4937,0;-4.3456,4.5041,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-5.6336,1.7349,0;-5.6413,3.2394,0;-3.0388,3.2509,0;1.3012,1.7514,0;-1.7365,2.5001,0;2.1662,.2456,0;-3.8938,.2456,0;
Duplicates	CHEMBL5188826
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188826.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188826.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188826.sdf