CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07510_t0 (6962)

Formula C₁₂H₈F₂O₄

MW 254.19

InChIKey CPZFGNOKCMJZFO-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.3883

PSA 74.6

MR 58.2691

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.58139

PM7_Total_Energy_ev -3693.00997

PM7_Electronic_Energy_ev -19004.65561

PM7_Dipole_Debye 2.4123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.034

PM7_LUMO_Energy_ev -1.779

PM7_COSMO_Area_square_ang 263.79

PM7_COSMO_Volue_cubic_ang 272.46

PM7_Electron_Affinity_ev 1.779

PM7_Ionization_Energy_ev 10.034

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -5.9065

PM7_Electronigativity_ev 5.9065

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 4.226134736523319

OPENEYE_Name (2~{Z},4~{E})-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxo-hexa-2,4-dienoic acid

SMILES c1cc(ccc1C(=O)C=CC(=C(C(=O)O)O)F)F

Canonical_SMILES O=C(c1ccc(cc1)F)/C=C/C(=C(C(=O)O)/O)/F

InChI 1/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/f/h17H

InChI_3D 1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/b6-5+,11-9-

AuxInfo 1/1/N:1,2,3,4,8,7,5,6,11,9,10,12,17,18,13,15,14,16/E:(1,2)(3,4)(17,18)/F:1,2,3,4,8,7,5,6,11,9,10,12,17,18,13,15,16,14/E:(1,2)(3,4)/rA:26nCCCCCCCCCCCCOOOOFFHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s5s7;;s8w10;s10;d9;d12;s10;s12;s6;s11;s1;s2;s3;s4;s7;s8;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;.866,-2.5,0;0,-1,0;1.7321,-4,0;1.7321,-3,0;2.5981,-4.5,0;-.866,-1.5,0;2.5981,-5.5,0;.866,-4.5,0;3.4641,-4,0;0,3.0104,0;2.5981,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;.433,-2.75,0;.866,-5,0;3.8971,-4.25,0;

Duplicates DB07510_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07510_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07510_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07510_t0.sdf

Formula	C₁₂H₈F₂O₄
MW	254.19
InChIKey	CPZFGNOKCMJZFO-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.3883
PSA	74.6
MR	58.2691
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.58139
PM7_Total_Energy_ev	-3693.00997
PM7_Electronic_Energy_ev	-19004.65561
PM7_Dipole_Debye	2.4123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.034
PM7_LUMO_Energy_ev	-1.779
PM7_COSMO_Area_square_ang	263.79
PM7_COSMO_Volue_cubic_ang	272.46
PM7_Electron_Affinity_ev	1.779
PM7_Ionization_Energy_ev	10.034
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-5.9065
PM7_Electronigativity_ev	5.9065
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	4.226134736523319
OPENEYE_Name	(2~{Z},4~{E})-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxo-hexa-2,4-dienoic acid
SMILES	c1cc(ccc1C(=O)C=CC(=C(C(=O)O)O)F)F
Canonical_SMILES	O=C(c1ccc(cc1)F)/C=C/C(=C(C(=O)O)/O)/F
InChI	1/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/f/h17H
InChI_3D	1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/b6-5+,11-9-
AuxInfo	1/1/N:1,2,3,4,8,7,5,6,11,9,10,12,17,18,13,15,14,16/E:(1,2)(3,4)(17,18)/F:1,2,3,4,8,7,5,6,11,9,10,12,17,18,13,15,16,14/E:(1,2)(3,4)/rA:26nCCCCCCCCCCCCOOOOFFHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s5s7;;s8w10;s10;d9;d12;s10;s12;s6;s11;s1;s2;s3;s4;s7;s8;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;.866,-2.5,0;0,-1,0;1.7321,-4,0;1.7321,-3,0;2.5981,-4.5,0;-.866,-1.5,0;2.5981,-5.5,0;.866,-4.5,0;3.4641,-4,0;0,3.0104,0;2.5981,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;.433,-2.75,0;.866,-5,0;3.8971,-4.25,0;
Duplicates	DB07510_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07510_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07510_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07510_t0.sdf