CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07510_t1 (6963)

Formula C₁₂H₇F₂O₄

MW 253.18

InChIKey GJBALKNZNDIYOM-XFRDDEGHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 1.5564

PSA 71.44

MR 57.3713

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.6814

PM7_Total_Energy_ev -3681.89972

PM7_Electronic_Energy_ev -18913.69197

PM7_Dipole_Debye 18.72465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.256

PM7_LUMO_Energy_ev 1.161

PM7_COSMO_Area_square_ang 260.25

PM7_COSMO_Volue_cubic_ang 273.29

PM7_Electron_Affinity_ev -1.161

PM7_Ionization_Energy_ev 5.256

PM7_Energy_Gap_ev 6.417

PM7_Global_Hardness_ev 3.2085

PM7_Global_Softness_ev 0.31167212092878294

PM7_Chemical_Potential_ev -2.0475

PM7_Electronigativity_ev 2.0475

PM7_Back_Donation_Energy_ev -0.802125

PM7_Electrophilicity_ev 0.653304698457223

OPENEYE_Name (~{E},3~{R})-3-fluoro-6-(4-fluorophenyl)-2,6-dioxo-hex-4-enoate

SMILES c1cc(ccc1C(=O)C=CC(C(=O)C(=O)[O-])F)F

Canonical_SMILES F[C@@H](C(=O)C(=O)O)/C=C/C(=O)c1ccc(cc1)F

InChI 1/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,9H,(H,17,18)/p-1/fC12H7F2O4/q-1

InChI_3D 1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,9H,(H,17,18)/b6-5+/t9-/m1/s1

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:m/E:m/rA:25cCCCCCCCCCCCCOOOO-FFHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s5s7;;s8s10;s10;d9;d12;d10;s12;s6;s11;s1;s2;s3;s4;s7;s8;s11;/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;2.5981,-3.5,0;1.7321,-3,0;3.4641,-3,0;-.866,-1.5,0;3.4641,-2,0;2.5981,-4.5,0;4.3301,-3.5,0;0,3.0104,0;2.2321,-2.134,0;-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;1.4821,-3.433,0;

Duplicates DB07510_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07510_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07510_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07510_t1.sdf

Formula	C₁₂H₇F₂O₄
MW	253.18
InChIKey	GJBALKNZNDIYOM-XFRDDEGHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	1.5564
PSA	71.44
MR	57.3713
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.6814
PM7_Total_Energy_ev	-3681.89972
PM7_Electronic_Energy_ev	-18913.69197
PM7_Dipole_Debye	18.72465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.256
PM7_LUMO_Energy_ev	1.161
PM7_COSMO_Area_square_ang	260.25
PM7_COSMO_Volue_cubic_ang	273.29
PM7_Electron_Affinity_ev	-1.161
PM7_Ionization_Energy_ev	5.256
PM7_Energy_Gap_ev	6.417
PM7_Global_Hardness_ev	3.2085
PM7_Global_Softness_ev	0.31167212092878294
PM7_Chemical_Potential_ev	-2.0475
PM7_Electronigativity_ev	2.0475
PM7_Back_Donation_Energy_ev	-0.802125
PM7_Electrophilicity_ev	0.653304698457223
OPENEYE_Name	(~{E},3~{R})-3-fluoro-6-(4-fluorophenyl)-2,6-dioxo-hex-4-enoate
SMILES	c1cc(ccc1C(=O)C=CC(C(=O)C(=O)[O-])F)F
Canonical_SMILES	F[C@@H](C(=O)C(=O)O)/C=C/C(=O)c1ccc(cc1)F
InChI	1/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,9H,(H,17,18)/p-1/fC12H7F2O4/q-1
InChI_3D	1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,9H,(H,17,18)/b6-5+/t9-/m1/s1
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:m/E:m/rA:25cCCCCCCCCCCCCOOOO-FFHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s5s7;;s8s10;s10;d9;d12;d10;s12;s6;s11;s1;s2;s3;s4;s7;s8;s11;/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;2.5981,-3.5,0;1.7321,-3,0;3.4641,-3,0;-.866,-1.5,0;3.4641,-2,0;2.5981,-4.5,0;4.3301,-3.5,0;0,3.0104,0;2.2321,-2.134,0;-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;1.4821,-3.433,0;
Duplicates	DB07510_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07510_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07510_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07510_t1.sdf