CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07047 (6397)

Formula C₁₃H₈Cl₂O₃

MW 283.11

InChIKey SKAFZYDMDHPPJM-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.0642

PSA 57.53

MR 70.8803

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.58958

PM7_Total_Energy_ev -3124.52573

PM7_Electronic_Energy_ev -18354.44907

PM7_Dipole_Debye 2.4667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 272.25

PM7_COSMO_Volue_cubic_ang 295.77

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 8.782

PM7_Global_Hardness_ev 4.391

PM7_Global_Softness_ev 0.2277385561375541

PM7_Chemical_Potential_ev -5.313

PM7_Electronigativity_ev 5.313

PM7_Back_Donation_Energy_ev -1.09775

PM7_Electrophilicity_ev 3.214298451377818

OPENEYE_Name 5-(2,4-dichlorophenyl)-2-hydroxy-benzoic acid

SMILES c1cc(c(cc1c2ccc(cc2Cl)Cl)C(=O)O)O

Canonical_SMILES Clc1ccc(c(c1)Cl)c1ccc(c(c1)C(=O)O)O

InChI 1/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/f/h17H

InChI_3D 1S/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

AuxInfo 1/1/N:1,4,2,3,5,6,7,11,8,9,12,10,13,17,18,15,14,16/E:(17,18)/F:1,4,2,3,5,6,7,11,8,9,12,10,13,17,18,15,16,14/rA:26nCCCCCCCCCCCCCOOOClClHHHHHHHH/rB:;d1;d2;;;s1d5;s2s7;s5;s3d9;s4d6;s6d8;s9;d13;s10;s13;s11;s12;s1;s2;s3;s4;s5;s6;s15;s16;/rC:-.8675,.4975,0;-.872,-1.5,0;-.8675,1.5027,0;-.8721,-2.5001,0;.8675,.4975,0;.8631,-2.5051,0;;0,-1,0;.8675,1.5027,0;0,2.0104,0;-.0089,-3.0051,0;.872,-1.5,0;1.735,2.0001,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;-.0133,-4.0051,0;1.7395,-1.0026,0;-1.3001,.2469,0;-1.3046,-1.2494,0;-1.3012,1.7514,0;-1.3058,-2.7488,0;1.3001,.2469,0;1.2946,-2.7577,0;-.433,3.2604,0;2.1717,3.2489,0;

Duplicates DB07047

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07047.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07047.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07047.sdf

Formula	C₁₃H₈Cl₂O₃
MW	283.11
InChIKey	SKAFZYDMDHPPJM-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.0642
PSA	57.53
MR	70.8803
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.58958
PM7_Total_Energy_ev	-3124.52573
PM7_Electronic_Energy_ev	-18354.44907
PM7_Dipole_Debye	2.4667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	272.25
PM7_COSMO_Volue_cubic_ang	295.77
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	8.782
PM7_Global_Hardness_ev	4.391
PM7_Global_Softness_ev	0.2277385561375541
PM7_Chemical_Potential_ev	-5.313
PM7_Electronigativity_ev	5.313
PM7_Back_Donation_Energy_ev	-1.09775
PM7_Electrophilicity_ev	3.214298451377818
OPENEYE_Name	5-(2,4-dichlorophenyl)-2-hydroxy-benzoic acid
SMILES	c1cc(c(cc1c2ccc(cc2Cl)Cl)C(=O)O)O
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1ccc(c(c1)C(=O)O)O
InChI	1/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/f/h17H
InChI_3D	1S/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
AuxInfo	1/1/N:1,4,2,3,5,6,7,11,8,9,12,10,13,17,18,15,14,16/E:(17,18)/F:1,4,2,3,5,6,7,11,8,9,12,10,13,17,18,15,16,14/rA:26nCCCCCCCCCCCCCOOOClClHHHHHHHH/rB:;d1;d2;;;s1d5;s2s7;s5;s3d9;s4d6;s6d8;s9;d13;s10;s13;s11;s12;s1;s2;s3;s4;s5;s6;s15;s16;/rC:-.8675,.4975,0;-.872,-1.5,0;-.8675,1.5027,0;-.8721,-2.5001,0;.8675,.4975,0;.8631,-2.5051,0;;0,-1,0;.8675,1.5027,0;0,2.0104,0;-.0089,-3.0051,0;.872,-1.5,0;1.735,2.0001,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;-.0133,-4.0051,0;1.7395,-1.0026,0;-1.3001,.2469,0;-1.3046,-1.2494,0;-1.3012,1.7514,0;-1.3058,-2.7488,0;1.3001,.2469,0;1.2946,-2.7577,0;-.433,3.2604,0;2.1717,3.2489,0;
Duplicates	DB07047
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07047.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07047.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07047.sdf