CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194800 (107984)

Formula C₁₀H₉FO₃

MW 196.18

InChIKey WUYWHIAAQYQKPP-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.8732

PSA 54.37

MR 47.9803

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.78471

PM7_Total_Energy_ev -2701.65187

PM7_Electronic_Energy_ev -13168.76702

PM7_Dipole_Debye 0.7165

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.403

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 220.1

PM7_COSMO_Volue_cubic_ang 223.75

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 10.403

PM7_Energy_Gap_ev 9.378

PM7_Global_Hardness_ev 4.689

PM7_Global_Softness_ev 0.21326508850501172

PM7_Chemical_Potential_ev -5.714

PM7_Electronigativity_ev 5.714

PM7_Back_Donation_Energy_ev -1.17225

PM7_Electrophilicity_ev 3.481530816805289

OPENEYE_Name 4-(4-fluorophenyl)-4-oxo-butanoic acid

SMILES c1cc(ccc1C(=O)CCC(=O)O)F

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

InChI 1/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,9,10,5,6,7,8,14,11,12,13/E:(1,2)(3,4)(13,14)/F:1,2,3,4,9,10,5,6,7,8,14,11,13,12/E:(1,2)(3,4)/rA:23nCCCCCCCCCCOOOFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s8s9;d7;d8;s8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;2.5981,-2.5,0;.866,-1.5,0;1.7321,-2,0;-.866,-1.5,0;2.5981,-3.5,0;3.4641,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.4821,-2.433,0;1.9821,-1.567,0;3.8971,-2.25,0;

Duplicates ChEBI194800

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194800.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194800.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194800.sdf

Formula	C₁₀H₉FO₃
MW	196.18
InChIKey	WUYWHIAAQYQKPP-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.8732
PSA	54.37
MR	47.9803
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.78471
PM7_Total_Energy_ev	-2701.65187
PM7_Electronic_Energy_ev	-13168.76702
PM7_Dipole_Debye	0.7165
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.403
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	220.1
PM7_COSMO_Volue_cubic_ang	223.75
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	10.403
PM7_Energy_Gap_ev	9.378
PM7_Global_Hardness_ev	4.689
PM7_Global_Softness_ev	0.21326508850501172
PM7_Chemical_Potential_ev	-5.714
PM7_Electronigativity_ev	5.714
PM7_Back_Donation_Energy_ev	-1.17225
PM7_Electrophilicity_ev	3.481530816805289
OPENEYE_Name	4-(4-fluorophenyl)-4-oxo-butanoic acid
SMILES	c1cc(ccc1C(=O)CCC(=O)O)F
Canonical_SMILES	O=C(c1ccc(cc1)F)CCC(=O)O
InChI	1/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,9,10,5,6,7,8,14,11,12,13/E:(1,2)(3,4)(13,14)/F:1,2,3,4,9,10,5,6,7,8,14,11,13,12/E:(1,2)(3,4)/rA:23nCCCCCCCCCCOOOFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s8s9;d7;d8;s8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;2.5981,-2.5,0;.866,-1.5,0;1.7321,-2,0;-.866,-1.5,0;2.5981,-3.5,0;3.4641,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.4821,-2.433,0;1.9821,-1.567,0;3.8971,-2.25,0;
Duplicates	ChEBI194800
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194800.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194800.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194800.sdf