CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5115 (2160)

Formula C₆H₅F

MW 96.11

InChIKey PYLWMHQQBFSUBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 1.8257

PSA 0

MR 26.4

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.07572

PM7_Total_Energy_ev -1269.78102

PM7_Electronic_Energy_ev -4538.528

PM7_Dipole_Debye 1.70755

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.978

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 126.94

PM7_COSMO_Volue_cubic_ang 116.49

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 9.978

PM7_Energy_Gap_ev 9.783

PM7_Global_Hardness_ev 4.8915

PM7_Global_Softness_ev 0.2044362669937647

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -1.222875

PM7_Electrophilicity_ev 2.644636844526219

OPENEYE_Name fluorobenzene

SMILES c1ccc(cc1)F

Canonical_SMILES Fc1ccccc1

InChI 1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H

InChI_3D 1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:12nCCCCCCFHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI5115

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5115.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5115.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5115.sdf

Formula	C₆H₅F
MW	96.11
InChIKey	PYLWMHQQBFSUBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	1.8257
PSA	0
MR	26.4
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.07572
PM7_Total_Energy_ev	-1269.78102
PM7_Electronic_Energy_ev	-4538.528
PM7_Dipole_Debye	1.70755
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.978
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	126.94
PM7_COSMO_Volue_cubic_ang	116.49
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	9.978
PM7_Energy_Gap_ev	9.783
PM7_Global_Hardness_ev	4.8915
PM7_Global_Softness_ev	0.2044362669937647
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-1.222875
PM7_Electrophilicity_ev	2.644636844526219
OPENEYE_Name	fluorobenzene
SMILES	c1ccc(cc1)F
Canonical_SMILES	Fc1ccccc1
InChI	1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H
InChI_3D	1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:12nCCCCCCFHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI5115
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5115.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5115.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5115.sdf