CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100719 (760)

Formula C₁₃H₉Cl₂NO₃

MW 298.13

InChIKey LJZHWKWFAUIDOV-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 3.25

logP 3.7299

PSA 69.56

MR 74.7222

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.71954

PM7_Total_Energy_ev -3323.95701

PM7_Electronic_Energy_ev -20000.30025

PM7_Dipole_Debye 5.14614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 287.39

PM7_COSMO_Volue_cubic_ang 306.66

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 3.3857924085064295

OPENEYE_Name ~{N}-(3,4-dichlorophenyl)-2,3-dihydroxy-benzamide

SMILES c1cc(c(c(c1)O)O)C(=O)Nc2ccc(c(c2)Cl)Cl

Canonical_SMILES O=C(c1cccc(c1O)O)Nc1ccc(c(c1)Cl)Cl

InChI 1/C13H9Cl2NO3/c14-9-5-4-7(6-10(9)15)16-13(19)8-2-1-3-11(17)12(8)18/h1-6,17-18H,(H,16,19)/f/h16H

InChI_3D 1S/C13H9Cl2NO3/c14-9-5-4-7(6-10(9)15)16-13(19)8-2-1-3-11(17)12(8)18/h1-6,17-18H,(H,16,19)

AuxInfo 1/1/N:1,2,4,3,5,6,8,7,11,12,9,10,13,18,19,14,16,17,15/F:m/rA:28nCCCCCCCCCCCCCNOOOClClHHHHHHHHH/rB:d1;;s1;d3;;s2;s3d6;d4;d7s9;s5;s6d11;s7;s8s13;d13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s16;s17;/rC:;-.8675,.4975,0;-4.3323,1.4937,0;.8675,.4975,0;-5.202,1.9874,0;-3.4715,3.0002,0;-.8675,1.5027,0;-3.467,1.995,0;.8675,1.5027,0;0,2.0104,0;-5.2064,2.9926,0;-4.3412,3.5041,0;-1.735,2.0001,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.735,2.0001,0;0,3.0104,0;-6.0761,3.4862,0;-4.3456,4.5041,0;0,-.5,0;-1.3001,.2469,0;-4.3301,.9937,0;1.3001,.2469,0;-5.6336,1.7349,0;-3.0388,3.2509,0;-2.5981,.9976,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates CHEMBL100719

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100719.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100719.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100719.sdf

Formula	C₁₃H₉Cl₂NO₃
MW	298.13
InChIKey	LJZHWKWFAUIDOV-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	3.25
logP	3.7299
PSA	69.56
MR	74.7222
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.71954
PM7_Total_Energy_ev	-3323.95701
PM7_Electronic_Energy_ev	-20000.30025
PM7_Dipole_Debye	5.14614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	287.39
PM7_COSMO_Volue_cubic_ang	306.66
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	3.3857924085064295
OPENEYE_Name	~{N}-(3,4-dichlorophenyl)-2,3-dihydroxy-benzamide
SMILES	c1cc(c(c(c1)O)O)C(=O)Nc2ccc(c(c2)Cl)Cl
Canonical_SMILES	O=C(c1cccc(c1O)O)Nc1ccc(c(c1)Cl)Cl
InChI	1/C13H9Cl2NO3/c14-9-5-4-7(6-10(9)15)16-13(19)8-2-1-3-11(17)12(8)18/h1-6,17-18H,(H,16,19)/f/h16H
InChI_3D	1S/C13H9Cl2NO3/c14-9-5-4-7(6-10(9)15)16-13(19)8-2-1-3-11(17)12(8)18/h1-6,17-18H,(H,16,19)
AuxInfo	1/1/N:1,2,4,3,5,6,8,7,11,12,9,10,13,18,19,14,16,17,15/F:m/rA:28nCCCCCCCCCCCCCNOOOClClHHHHHHHHH/rB:d1;;s1;d3;;s2;s3d6;d4;d7s9;s5;s6d11;s7;s8s13;d13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s16;s17;/rC:;-.8675,.4975,0;-4.3323,1.4937,0;.8675,.4975,0;-5.202,1.9874,0;-3.4715,3.0002,0;-.8675,1.5027,0;-3.467,1.995,0;.8675,1.5027,0;0,2.0104,0;-5.2064,2.9926,0;-4.3412,3.5041,0;-1.735,2.0001,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.735,2.0001,0;0,3.0104,0;-6.0761,3.4862,0;-4.3456,4.5041,0;0,-.5,0;-1.3001,.2469,0;-4.3301,.9937,0;1.3001,.2469,0;-5.6336,1.7349,0;-3.0388,3.2509,0;-2.5981,.9976,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	CHEMBL100719
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100719.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100719.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100719.sdf