CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11986_p0 (4831)

Formula C₄H₈FNO₃

MW 137.11

InChIKey GTFWIYJIEXNAOL-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.72

logP -0.571

PSA 83.55

MR 27.034

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.82861

PM7_Total_Energy_ev -2137.2272

PM7_Electronic_Energy_ev -8934.52125

PM7_Dipole_Debye 0.7569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.418

PM7_LUMO_Energy_ev 0.036

PM7_COSMO_Area_square_ang 153.07

PM7_COSMO_Volue_cubic_ang 152.29

PM7_Electron_Affinity_ev -0.036

PM7_Ionization_Energy_ev 10.418

PM7_Energy_Gap_ev 10.454

PM7_Global_Hardness_ev 5.227

PM7_Global_Softness_ev 0.1913143294432753

PM7_Chemical_Potential_ev -5.191

PM7_Electronigativity_ev 5.191

PM7_Back_Donation_Energy_ev -1.30675

PM7_Electrophilicity_ev 2.577623971685479

OPENEYE_Name (2~{S},3~{S})-2-amino-4-fluoro-3-hydroxy-butanoic acid

SMILES C(=O)(C(C(CF)O)N)O

Canonical_SMILES FC[C@H]([C@@H](C(=O)O)N)O

InChI 1/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/f/h8H

InChI_3D 1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1

AuxInfo 1/1/N:2,4,3,1,9,5,8,6,7/E:(8,9)/F:2,4,3,1,9,5,8,7,6/rA:17cCCCCNOOOFHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s4;s2;s2;s2;s3;s4;s5;s5;s7;s8;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;2.0981,-2.366,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;.116,-2.6651,0;

Duplicates ChEBI11986_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11986_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11986_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11986_p0.sdf

Formula	C₄H₈FNO₃
MW	137.11
InChIKey	GTFWIYJIEXNAOL-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.72
logP	-0.571
PSA	83.55
MR	27.034
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.82861
PM7_Total_Energy_ev	-2137.2272
PM7_Electronic_Energy_ev	-8934.52125
PM7_Dipole_Debye	0.7569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.418
PM7_LUMO_Energy_ev	0.036
PM7_COSMO_Area_square_ang	153.07
PM7_COSMO_Volue_cubic_ang	152.29
PM7_Electron_Affinity_ev	-0.036
PM7_Ionization_Energy_ev	10.418
PM7_Energy_Gap_ev	10.454
PM7_Global_Hardness_ev	5.227
PM7_Global_Softness_ev	0.1913143294432753
PM7_Chemical_Potential_ev	-5.191
PM7_Electronigativity_ev	5.191
PM7_Back_Donation_Energy_ev	-1.30675
PM7_Electrophilicity_ev	2.577623971685479
OPENEYE_Name	(2~{S},3~{S})-2-amino-4-fluoro-3-hydroxy-butanoic acid
SMILES	C(=O)(C(C(CF)O)N)O
Canonical_SMILES	FC[C@H]([C@@H](C(=O)O)N)O
InChI	1/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/f/h8H
InChI_3D	1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1
AuxInfo	1/1/N:2,4,3,1,9,5,8,6,7/E:(8,9)/F:2,4,3,1,9,5,8,7,6/rA:17cCCCCNOOOFHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s4;s2;s2;s2;s3;s4;s5;s5;s7;s8;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;2.0981,-2.366,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;.116,-2.6651,0;
Duplicates	ChEBI11986_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11986_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11986_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11986_p0.sdf