CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191412_p7 (105227)

Formula C₂H₅FNO

MW 78.07

InChIKey SQRVIASYMYTAPM-FCUAWOMXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP -1.2756

PSA 44.71

MR 15.9441

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.36134

PM7_Total_Energy_ev -1252.91542

PM7_Electronic_Energy_ev -3730.57791

PM7_Dipole_Debye 10.21622

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -16.411

PM7_LUMO_Energy_ev -5.307

PM7_COSMO_Area_square_ang 106.04

PM7_COSMO_Volue_cubic_ang 89.61

PM7_Electron_Affinity_ev 5.307

PM7_Ionization_Energy_ev 16.411

PM7_Energy_Gap_ev 11.104

PM7_Global_Hardness_ev 5.552

PM7_Global_Softness_ev 0.18011527377521613

PM7_Chemical_Potential_ev -10.859

PM7_Electronigativity_ev 10.859

PM7_Back_Donation_Energy_ev -1.388

PM7_Electrophilicity_ev 10.61940570965418

OPENEYE_Name (2-fluoro-2-oxo-ethyl)ammonium

SMILES C(=O)(C[NH3+])F

Canonical_SMILES FC(=O)C[NH3+]

InChI 1/C2H4FNO/c3-2(5)1-4/h1,4H2/p+1/fC2H5FNO/h4H/q+1

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

AuxInfo 1/1/N:2,1,5,3,4/F:m/rA:10nCCN+OFHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;

Duplicates ChEBI191412_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191412_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191412_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191412_p7.sdf

Formula	C₂H₅FNO
MW	78.07
InChIKey	SQRVIASYMYTAPM-FCUAWOMXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	-1.2756
PSA	44.71
MR	15.9441
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.36134
PM7_Total_Energy_ev	-1252.91542
PM7_Electronic_Energy_ev	-3730.57791
PM7_Dipole_Debye	10.21622
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-16.411
PM7_LUMO_Energy_ev	-5.307
PM7_COSMO_Area_square_ang	106.04
PM7_COSMO_Volue_cubic_ang	89.61
PM7_Electron_Affinity_ev	5.307
PM7_Ionization_Energy_ev	16.411
PM7_Energy_Gap_ev	11.104
PM7_Global_Hardness_ev	5.552
PM7_Global_Softness_ev	0.18011527377521613
PM7_Chemical_Potential_ev	-10.859
PM7_Electronigativity_ev	10.859
PM7_Back_Donation_Energy_ev	-1.388
PM7_Electrophilicity_ev	10.61940570965418
OPENEYE_Name	(2-fluoro-2-oxo-ethyl)ammonium
SMILES	C(=O)(C[NH3+])F
Canonical_SMILES	FC(=O)C[NH3+]
InChI	1/C2H4FNO/c3-2(5)1-4/h1,4H2/p+1/fC2H5FNO/h4H/q+1
InChI_3D	1S/C2H4FNO/c3-2(5)1-4/h1,4H2/p+1
AuxInfo	1/1/N:2,1,5,3,4/F:m/rA:10nCCN+OFHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;
Duplicates	ChEBI191412_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191412_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191412_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191412_p7.sdf