CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00861 (986)

Formula C₁₃H₈F₂O₃

MW 250.2

InChIKey HUPFGZXOMWLGNK-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 2.55

logP 3.0356

PSA 57.53

MR 60.7763

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.16188

PM7_Total_Energy_ev -3521.79945

PM7_Electronic_Energy_ev -19124.71819

PM7_Dipole_Debye 3.35766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 250.46

PM7_COSMO_Volue_cubic_ang 267.25

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 3.165296205772812

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

SMILES c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O

Canonical_SMILES Fc1ccc(c(c1)F)c1ccc(c(c1)C(=O)O)O

InChI 1/C13H8F2O3/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/C13H8F2O3/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:26nCCCCCCCCCCCCCOOOFFHHHHHHHH/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 DB00861

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00861.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00861.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00861.sdf

Formula	C₁₃H₈F₂O₃
MW	250.2
InChIKey	HUPFGZXOMWLGNK-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	2.55
logP	3.0356
PSA	57.53
MR	60.7763
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.16188
PM7_Total_Energy_ev	-3521.79945
PM7_Electronic_Energy_ev	-19124.71819
PM7_Dipole_Debye	3.35766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	250.46
PM7_COSMO_Volue_cubic_ang	267.25
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	3.165296205772812
OPENEYE_Name	5-(2,4-difluorophenyl)-2-hydroxy-benzoic acid
SMILES	c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O
Canonical_SMILES	Fc1ccc(c(c1)F)c1ccc(c(c1)C(=O)O)O
InChI	1/C13H8F2O3/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/C13H8F2O3/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:26nCCCCCCCCCCCCCOOOFFHHHHHHHH/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	DB00861
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00861.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00861.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00861.sdf