CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20021 (7192)

Formula C₇H₅FO₂

MW 140.12

InChIKey MXNBDFWNYRNIBH-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.5239

PSA 37.3

MR 33.3593

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.0585

PM7_Total_Energy_ev -1983.5555

PM7_Electronic_Energy_ev -8069.26839

PM7_Dipole_Debye 2.80387

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.369

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 158.49

PM7_COSMO_Volue_cubic_ang 153.44

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 10.369

PM7_Energy_Gap_ev 9.267

PM7_Global_Hardness_ev 4.6335

PM7_Global_Softness_ev 0.21581957483543757

PM7_Chemical_Potential_ev -5.7355

PM7_Electronigativity_ev 5.7355

PM7_Back_Donation_Energy_ev -1.158375

PM7_Electrophilicity_ev 3.549796077479227

OPENEYE_Name 3-fluorobenzoic acid

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)/f/h9H

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:1,2,3,4,5,6,7,10,9,8/rA:15nCCCCCCCOOFHHHHH/rB:d1;s1;;s2d4;d3s4;s5;d7;s7;s6;s1;s2;s3;s4;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,.2444,0;

Duplicates ChEBI20021

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20021.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20021.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20021.sdf

Formula	C₇H₅FO₂
MW	140.12
InChIKey	MXNBDFWNYRNIBH-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.5239
PSA	37.3
MR	33.3593
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.0585
PM7_Total_Energy_ev	-1983.5555
PM7_Electronic_Energy_ev	-8069.26839
PM7_Dipole_Debye	2.80387
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.369
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	158.49
PM7_COSMO_Volue_cubic_ang	153.44
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	10.369
PM7_Energy_Gap_ev	9.267
PM7_Global_Hardness_ev	4.6335
PM7_Global_Softness_ev	0.21581957483543757
PM7_Chemical_Potential_ev	-5.7355
PM7_Electronigativity_ev	5.7355
PM7_Back_Donation_Energy_ev	-1.158375
PM7_Electrophilicity_ev	3.549796077479227
OPENEYE_Name	3-fluorobenzoic acid
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)/f/h9H
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:1,2,3,4,5,6,7,10,9,8/rA:15nCCCCCCCOOFHHHHH/rB:d1;s1;;s2d4;d3s4;s5;d7;s7;s6;s1;s2;s3;s4;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,.2444,0;
Duplicates	ChEBI20021
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20021.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20021.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20021.sdf