CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28665 (8333)

Formula C₇H₄FO₂

MW 139.11

InChIKey MXNBDFWNYRNIBH-YVTRMFSTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 1.5239

PSA 37.3

MR 33.3593

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.8493

PM7_Total_Energy_ev -1971.74012

PM7_Electronic_Energy_ev -7811.3315

PM7_Dipole_Debye 10.56251

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.049

PM7_LUMO_Energy_ev 3.203

PM7_COSMO_Area_square_ang 157.09

PM7_COSMO_Volue_cubic_ang 151.72

PM7_Electron_Affinity_ev -3.203

PM7_Ionization_Energy_ev 5.049

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -0.923

PM7_Electronigativity_ev 0.923

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 0.10323909355307805

OPENEYE_Name 3-fluorobenzoate

SMILES c1cc(cc(c1)F)C(=O)[O-]

Canonical_SMILES Fc1cccc(c1)C(=O)O

InChI 1/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4FO2/q-1

InChI_3D 1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9/E:(9,10)/F:m/E:m/rA:14nCCCCCCCO-OFHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;d7;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI28665

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28665.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28665.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28665.sdf

Formula	C₇H₄FO₂
MW	139.11
InChIKey	MXNBDFWNYRNIBH-YVTRMFSTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	1.5239
PSA	37.3
MR	33.3593
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.8493
PM7_Total_Energy_ev	-1971.74012
PM7_Electronic_Energy_ev	-7811.3315
PM7_Dipole_Debye	10.56251
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.049
PM7_LUMO_Energy_ev	3.203
PM7_COSMO_Area_square_ang	157.09
PM7_COSMO_Volue_cubic_ang	151.72
PM7_Electron_Affinity_ev	-3.203
PM7_Ionization_Energy_ev	5.049
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-0.923
PM7_Electronigativity_ev	0.923
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	0.10323909355307805
OPENEYE_Name	3-fluorobenzoate
SMILES	c1cc(cc(c1)F)C(=O)[O-]
Canonical_SMILES	Fc1cccc(c1)C(=O)O
InChI	1/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4FO2/q-1
InChI_3D	1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9/E:(9,10)/F:m/E:m/rA:14nCCCCCCCO-OFHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;d7;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI28665
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28665.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28665.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28665.sdf