CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194793 (107977)

Formula C₇H₄FN

MW 121.12

InChIKey AEKVBBNGWBBYLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.69738

PSA 23.79

MR 31.115

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.51083

PM7_Total_Energy_ev -1564.74044

PM7_Electronic_Energy_ev -6019.46044

PM7_Dipole_Debye 2.55071

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.488

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 151.97

PM7_COSMO_Volue_cubic_ang 143.88

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 10.488

PM7_Energy_Gap_ev 9.401

PM7_Global_Hardness_ev 4.7005

PM7_Global_Softness_ev 0.21274332517817254

PM7_Chemical_Potential_ev -5.7875

PM7_Electronigativity_ev 5.7875

PM7_Back_Donation_Energy_ev -1.175125

PM7_Electrophilicity_ev 3.562935458993724

OPENEYE_Name 4-fluorobenzonitrile

SMILES C(#N)c1ccc(cc1)F

Canonical_SMILES N#Cc1ccc(cc1)F

InChI 1/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H

InChI_3D 1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H

AuxInfo 1/0/N:2,3,4,5,1,6,7,9,8/E:(1,2)(3,4)/rA:13nCCCCCCCNFHHHH/rB:;;d2;s3;s1s2d3;s4d5;t1;s7;s2;s3;s4;s5;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI194793

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194793.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194793.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194793.sdf

Formula	C₇H₄FN
MW	121.12
InChIKey	AEKVBBNGWBBYLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.69738
PSA	23.79
MR	31.115
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.51083
PM7_Total_Energy_ev	-1564.74044
PM7_Electronic_Energy_ev	-6019.46044
PM7_Dipole_Debye	2.55071
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.488
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	151.97
PM7_COSMO_Volue_cubic_ang	143.88
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	10.488
PM7_Energy_Gap_ev	9.401
PM7_Global_Hardness_ev	4.7005
PM7_Global_Softness_ev	0.21274332517817254
PM7_Chemical_Potential_ev	-5.7875
PM7_Electronigativity_ev	5.7875
PM7_Back_Donation_Energy_ev	-1.175125
PM7_Electrophilicity_ev	3.562935458993724
OPENEYE_Name	4-fluorobenzonitrile
SMILES	C(#N)c1ccc(cc1)F
Canonical_SMILES	N#Cc1ccc(cc1)F
InChI	1/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H
InChI_3D	1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H
AuxInfo	1/0/N:2,3,4,5,1,6,7,9,8/E:(1,2)(3,4)/rA:13nCCCCCCCNFHHHH/rB:;;d2;s3;s1s2d3;s4d5;t1;s7;s2;s3;s4;s5;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI194793
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194793.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194793.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194793.sdf