CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187158_s0_p0 (101598)

Formula C₃H₆FNO₂

MW 107.09

InChIKey YARNOIDQQUOOES-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.96

logP 0.4157

PSA 63.32

MR 21.1032

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.69138

PM7_Total_Energy_ev -1692.37362

PM7_Electronic_Energy_ev -6121.2937

PM7_Dipole_Debye 1.275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.192

PM7_LUMO_Energy_ev 0.034

PM7_COSMO_Area_square_ang 129.21

PM7_COSMO_Volue_cubic_ang 120.02

PM7_Electron_Affinity_ev -0.034

PM7_Ionization_Energy_ev 11.192

PM7_Energy_Gap_ev 11.226

PM7_Global_Hardness_ev 5.613

PM7_Global_Softness_ev 0.17815784785319794

PM7_Chemical_Potential_ev -5.579

PM7_Electronigativity_ev 5.579

PM7_Back_Donation_Energy_ev -1.40325

PM7_Electrophilicity_ev 2.772602975236059

OPENEYE_Name (2~{S})-2-amino-2-fluoro-propanoic acid

SMILES C(=O)(C(C)(N)F)O

Canonical_SMILES C[C@@](C(=O)O)(F)N

InChI 1/C3H6FNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C3H6FNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/t3-/m1/s1

AuxInfo 1/1/N:2,1,3,7,4,5,6/E:(6,7)/F:2,1,3,7,4,6,5/rA:13cCCCNOOFHHHHHH/rB:;s1s2;s3;d1;s1;s3;s2;s2;s2;s4;s4;s6;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-1,-1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates ChEBI187158_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187158_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187158_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187158_s0_p0.sdf

Formula	C₃H₆FNO₂
MW	107.09
InChIKey	YARNOIDQQUOOES-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.96
logP	0.4157
PSA	63.32
MR	21.1032
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.69138
PM7_Total_Energy_ev	-1692.37362
PM7_Electronic_Energy_ev	-6121.2937
PM7_Dipole_Debye	1.275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.192
PM7_LUMO_Energy_ev	0.034
PM7_COSMO_Area_square_ang	129.21
PM7_COSMO_Volue_cubic_ang	120.02
PM7_Electron_Affinity_ev	-0.034
PM7_Ionization_Energy_ev	11.192
PM7_Energy_Gap_ev	11.226
PM7_Global_Hardness_ev	5.613
PM7_Global_Softness_ev	0.17815784785319794
PM7_Chemical_Potential_ev	-5.579
PM7_Electronigativity_ev	5.579
PM7_Back_Donation_Energy_ev	-1.40325
PM7_Electrophilicity_ev	2.772602975236059
OPENEYE_Name	(2~{S})-2-amino-2-fluoro-propanoic acid
SMILES	C(=O)(C(C)(N)F)O
Canonical_SMILES	C[C@@](C(=O)O)(F)N
InChI	1/C3H6FNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C3H6FNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/t3-/m1/s1
AuxInfo	1/1/N:2,1,3,7,4,5,6/E:(6,7)/F:2,1,3,7,4,6,5/rA:13cCCCNOOFHHHHHH/rB:;s1s2;s3;d1;s1;s3;s2;s2;s2;s4;s4;s6;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-1,-1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	ChEBI187158_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187158_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187158_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187158_s0_p0.sdf