CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03794_p0 (4082)

Formula C₃H₄F₃NO₂

MW 143.07

InChIKey HMJQKIDUCWWIBW-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

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 -2.83

logP 0.6609

PSA 63.32

MR 21.2052

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.59821

PM7_Total_Energy_ev -2597.0683

PM7_Electronic_Energy_ev -9565.1992

PM7_Dipole_Debye 0.83164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.185

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 141.75

PM7_COSMO_Volue_cubic_ang 136.98

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 11.185

PM7_Energy_Gap_ev 10.966

PM7_Global_Hardness_ev 5.483

PM7_Global_Softness_ev 0.1823819077147547

PM7_Chemical_Potential_ev -5.702

PM7_Electronigativity_ev 5.702

PM7_Back_Donation_Energy_ev -1.37075

PM7_Electrophilicity_ev 2.9648736093379537

OPENEYE_Name (2~{S})-2-amino-3,3,3-trifluoro-propanoic acid

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

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

InChI 1/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/f/h8H

InChI_3D 1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m0/s1

AuxInfo 1/1/N:2,1,3,7,8,9,4,5,6/E:(4,5,6)(8,9)/F:2,1,3,7,8,9,4,6,5/E:(4,5,6)/rA:13cCCCNOOFFFHHHH/rB:s1;s2;s2;d1;s1;s3;s3;s3;s2;s4;s4;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;.366,-1.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;

Duplicates DB03794_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03794_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03794_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03794_p0.sdf

Formula	C₃H₄F₃NO₂
MW	143.07
InChIKey	HMJQKIDUCWWIBW-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
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	-2.83
logP	0.6609
PSA	63.32
MR	21.2052
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.59821
PM7_Total_Energy_ev	-2597.0683
PM7_Electronic_Energy_ev	-9565.1992
PM7_Dipole_Debye	0.83164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.185
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	141.75
PM7_COSMO_Volue_cubic_ang	136.98
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	11.185
PM7_Energy_Gap_ev	10.966
PM7_Global_Hardness_ev	5.483
PM7_Global_Softness_ev	0.1823819077147547
PM7_Chemical_Potential_ev	-5.702
PM7_Electronigativity_ev	5.702
PM7_Back_Donation_Energy_ev	-1.37075
PM7_Electrophilicity_ev	2.9648736093379537
OPENEYE_Name	(2~{S})-2-amino-3,3,3-trifluoro-propanoic acid
SMILES	C(=O)(C(C(F)(F)F)N)O
Canonical_SMILES	N[C@H](C(F)(F)F)C(=O)O
InChI	1/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/f/h8H
InChI_3D	1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m0/s1
AuxInfo	1/1/N:2,1,3,7,8,9,4,5,6/E:(4,5,6)(8,9)/F:2,1,3,7,8,9,4,6,5/E:(4,5,6)/rA:13cCCCNOOFFFHHHH/rB:s1;s2;s2;d1;s1;s3;s3;s3;s2;s4;s4;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;.366,-1.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;
Duplicates	DB03794_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03794_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03794_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03794_p0.sdf