CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27873 (7886)

Formula C₆H₆FN

MW 111.12

InChIKey QZVQQUVWFIZUBQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 1.9891

PSA 26.02

MR 30.8044

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.05959

PM7_Total_Energy_ev -1469.75522

PM7_Electronic_Energy_ev -5723.90432

PM7_Dipole_Debye 3.16983

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev 0.054

PM7_COSMO_Area_square_ang 140.97

PM7_COSMO_Volue_cubic_ang 132.35

PM7_Electron_Affinity_ev -0.054

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -4.332

PM7_Electronigativity_ev 4.332

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 2.139332421340629

OPENEYE_Name 3-fluoroaniline

SMILES c1cc(cc(c1)F)N

Canonical_SMILES Nc1cccc(c1)F

InChI 1/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

InChI_3D 1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

AuxInfo 1/0/N:1,3,2,4,6,5,8,7/rA:14nCCCCCCNFHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI27873

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27873.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27873.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27873.sdf

Formula	C₆H₆FN
MW	111.12
InChIKey	QZVQQUVWFIZUBQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	1.9891
PSA	26.02
MR	30.8044
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.05959
PM7_Total_Energy_ev	-1469.75522
PM7_Electronic_Energy_ev	-5723.90432
PM7_Dipole_Debye	3.16983
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	0.054
PM7_COSMO_Area_square_ang	140.97
PM7_COSMO_Volue_cubic_ang	132.35
PM7_Electron_Affinity_ev	-0.054
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-4.332
PM7_Electronigativity_ev	4.332
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	2.139332421340629
OPENEYE_Name	3-fluoroaniline
SMILES	c1cc(cc(c1)F)N
Canonical_SMILES	Nc1cccc(c1)F
InChI	1/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChI_3D	1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
AuxInfo	1/0/N:1,3,2,4,6,5,8,7/rA:14nCCCCCCNFHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI27873
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27873.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27873.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27873.sdf