CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194641 (107815)

Formula C₆H₃FN₂

MW 122.1

InChIKey BHXHRMVSUUPOLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

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 0.62

logP 1.09238

PSA 36.68

MR 28.91

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.0931

PM7_Total_Energy_ev -1614.13111

PM7_Electronic_Energy_ev -6092.07147

PM7_Dipole_Debye 4.19476

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.956

PM7_LUMO_Energy_ev -1.485

PM7_COSMO_Area_square_ang 148.75

PM7_COSMO_Volue_cubic_ang 139.67

PM7_Electron_Affinity_ev 1.485

PM7_Ionization_Energy_ev 10.956

PM7_Energy_Gap_ev 9.471

PM7_Global_Hardness_ev 4.7355

PM7_Global_Softness_ev 0.21117094287825997

PM7_Chemical_Potential_ev -6.2205

PM7_Electronigativity_ev 6.2205

PM7_Back_Donation_Energy_ev -1.183875

PM7_Electrophilicity_ev 4.0855897212543555

OPENEYE_Name 5-fluoropyridine-2-carbonitrile

SMILES C(#N)c1ccc(cn1)F

Canonical_SMILES N#Cc1ccc(cn1)F

InChI 1/C6H3FN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H

InChI_3D 1S/C6H3FN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H

AuxInfo 1/0/N:3,2,1,4,6,5,9,7,8/rA:12nCCCCCCNNFHHH/rB:;d2;;s1s2;s3d4;t1;s4d5;s6;s2;s3;s4;/rC:-1.735,2.0001,0;-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;-2.6025,2.4976,0;0,2.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;

Duplicates ChEBI194641

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194641.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194641.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194641.sdf

Formula	C₆H₃FN₂
MW	122.1
InChIKey	BHXHRMVSUUPOLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
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	0.62
logP	1.09238
PSA	36.68
MR	28.91
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.0931
PM7_Total_Energy_ev	-1614.13111
PM7_Electronic_Energy_ev	-6092.07147
PM7_Dipole_Debye	4.19476
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.956
PM7_LUMO_Energy_ev	-1.485
PM7_COSMO_Area_square_ang	148.75
PM7_COSMO_Volue_cubic_ang	139.67
PM7_Electron_Affinity_ev	1.485
PM7_Ionization_Energy_ev	10.956
PM7_Energy_Gap_ev	9.471
PM7_Global_Hardness_ev	4.7355
PM7_Global_Softness_ev	0.21117094287825997
PM7_Chemical_Potential_ev	-6.2205
PM7_Electronigativity_ev	6.2205
PM7_Back_Donation_Energy_ev	-1.183875
PM7_Electrophilicity_ev	4.0855897212543555
OPENEYE_Name	5-fluoropyridine-2-carbonitrile
SMILES	C(#N)c1ccc(cn1)F
Canonical_SMILES	N#Cc1ccc(cn1)F
InChI	1/C6H3FN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H
InChI_3D	1S/C6H3FN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H
AuxInfo	1/0/N:3,2,1,4,6,5,9,7,8/rA:12nCCCCCCNNFHHH/rB:;d2;;s1s2;s3d4;t1;s4d5;s6;s2;s3;s4;/rC:-1.735,2.0001,0;-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;-2.6025,2.4976,0;0,2.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;
Duplicates	ChEBI194641
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194641.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194641.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194641.sdf