CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191412_p0 (105226)

Formula C₂H₄FNO

MW 77.06

InChIKey SQRVIASYMYTAPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 0.1415

PSA 43.09

MR 14.6864

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.9438

PM7_Total_Energy_ev -1246.93077

PM7_Electronic_Energy_ev -3563.1584

PM7_Dipole_Debye 1.26351

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.768

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 103.47

PM7_COSMO_Volue_cubic_ang 87.51

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 10.768

PM7_Energy_Gap_ev 10.612

PM7_Global_Hardness_ev 5.306

PM7_Global_Softness_ev 0.18846588767433095

PM7_Chemical_Potential_ev -5.462

PM7_Electronigativity_ev 5.462

PM7_Back_Donation_Energy_ev -1.3265

PM7_Electrophilicity_ev 2.8112932529212213

OPENEYE_Name 2-aminoacetyl fluoride

SMILES C(=O)(CN)F

Canonical_SMILES NCC(=O)F

InChI 1/C2H4FNO/c3-2(5)1-4/h1,4H2

InChI_3D 1S/C2H4FNO/c3-2(5)1-4/h1,4H2

AuxInfo 1/0/N:2,1,5,3,4/rA:9nCCNOFHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-1.7321,0;-.75,-2.1651,0;

Duplicates ChEBI191412_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191412_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191412_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191412_p0.sdf

Formula	C₂H₄FNO
MW	77.06
InChIKey	SQRVIASYMYTAPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	0.1415
PSA	43.09
MR	14.6864
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.9438
PM7_Total_Energy_ev	-1246.93077
PM7_Electronic_Energy_ev	-3563.1584
PM7_Dipole_Debye	1.26351
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.768
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	103.47
PM7_COSMO_Volue_cubic_ang	87.51
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	10.768
PM7_Energy_Gap_ev	10.612
PM7_Global_Hardness_ev	5.306
PM7_Global_Softness_ev	0.18846588767433095
PM7_Chemical_Potential_ev	-5.462
PM7_Electronigativity_ev	5.462
PM7_Back_Donation_Energy_ev	-1.3265
PM7_Electrophilicity_ev	2.8112932529212213
OPENEYE_Name	2-aminoacetyl fluoride
SMILES	C(=O)(CN)F
Canonical_SMILES	NCC(=O)F
InChI	1/C2H4FNO/c3-2(5)1-4/h1,4H2
InChI_3D	1S/C2H4FNO/c3-2(5)1-4/h1,4H2
AuxInfo	1/0/N:2,1,5,3,4/rA:9nCCNOFHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-1.7321,0;-.75,-2.1651,0;
Duplicates	ChEBI191412_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191412_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191412_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191412_p0.sdf