CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02403 (2672)

Formula C₆H₆FN

MW 111.12

InChIKey FTZQXOJYPFINKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -22.39506

PM7_Total_Energy_ev -1469.59533

PM7_Electronic_Energy_ev -5783.56221

PM7_Dipole_Debye 1.84367

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 139.71

PM7_COSMO_Volue_cubic_ang 131.22

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.273

PM7_Electronigativity_ev 4.273

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.1300197153523097

OPENEYE_Name 2-fluoroaniline

SMILES c1ccc(c(c1)N)F

Canonical_SMILES Nc1ccccc1F

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

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

AuxInfo 1/0/N:2,1,4,3,6,5,8,7/rA:14nCCCCCCNFHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates DB02403

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02403.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02403.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02403.sdf

Formula	C₆H₆FN
MW	111.12
InChIKey	FTZQXOJYPFINKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-22.39506
PM7_Total_Energy_ev	-1469.59533
PM7_Electronic_Energy_ev	-5783.56221
PM7_Dipole_Debye	1.84367
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	139.71
PM7_COSMO_Volue_cubic_ang	131.22
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.273
PM7_Electronigativity_ev	4.273
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.1300197153523097
OPENEYE_Name	2-fluoroaniline
SMILES	c1ccc(c(c1)N)F
Canonical_SMILES	Nc1ccccc1F
InChI	1/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
InChI_3D	1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
AuxInfo	1/0/N:2,1,4,3,6,5,8,7/rA:14nCCCCCCNFHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	DB02403
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02403.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02403.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02403.sdf