CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192837 (106353)

Formula C₃H₄F₃NO₂

MW 143.07

InChIKey URUWXKFAEKTWKG-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP 0.0056

PSA 49.33

MR 20.8895

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.83507

PM7_Total_Energy_ev -2596.73833

PM7_Electronic_Energy_ev -9247.16956

PM7_Dipole_Debye 3.60384

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.503

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 148.14

PM7_COSMO_Volue_cubic_ang 136.2

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 10.503

PM7_Energy_Gap_ev 10.255

PM7_Global_Hardness_ev 5.1275

PM7_Global_Softness_ev 0.19502681618722575

PM7_Chemical_Potential_ev -5.3755

PM7_Electronigativity_ev 5.3755

PM7_Back_Donation_Energy_ev -1.281875

PM7_Electrophilicity_ev 2.8177474646513896

OPENEYE_Name 2,2,2-trifluoro-~{N}-(hydroxymethyl)acetamide

SMILES C(=O)(C(F)(F)F)NCO

Canonical_SMILES OCNC(=O)C(F)(F)F

InChI 1/C3H4F3NO2/c4-3(5,6)2(9)7-1-8/h8H,1H2,(H,7,9)/f/h7H

InChI_3D 1S/C3H4F3NO2/c4-3(5,6)2(9)7-1-8/h8H,1H2,(H,7,9)

AuxInfo 1/1/N:2,1,3,7,8,9,4,6,5/E:(4,5,6)/F:m/E:m/rA:13nCCCNOOFFFHHHH/rB:;s1;s1s2;d1;s2;s3;s3;s3;s2;s2;s4;s6;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;.5,2.5981,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;-1,.866,0;.25,3.0311,0;

Duplicates ChEBI192837

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192837.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192837.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192837.sdf

Formula	C₃H₄F₃NO₂
MW	143.07
InChIKey	URUWXKFAEKTWKG-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	0.0056
PSA	49.33
MR	20.8895
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.83507
PM7_Total_Energy_ev	-2596.73833
PM7_Electronic_Energy_ev	-9247.16956
PM7_Dipole_Debye	3.60384
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.503
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	148.14
PM7_COSMO_Volue_cubic_ang	136.2
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	10.503
PM7_Energy_Gap_ev	10.255
PM7_Global_Hardness_ev	5.1275
PM7_Global_Softness_ev	0.19502681618722575
PM7_Chemical_Potential_ev	-5.3755
PM7_Electronigativity_ev	5.3755
PM7_Back_Donation_Energy_ev	-1.281875
PM7_Electrophilicity_ev	2.8177474646513896
OPENEYE_Name	2,2,2-trifluoro-~{N}-(hydroxymethyl)acetamide
SMILES	C(=O)(C(F)(F)F)NCO
Canonical_SMILES	OCNC(=O)C(F)(F)F
InChI	1/C3H4F3NO2/c4-3(5,6)2(9)7-1-8/h8H,1H2,(H,7,9)/f/h7H
InChI_3D	1S/C3H4F3NO2/c4-3(5,6)2(9)7-1-8/h8H,1H2,(H,7,9)
AuxInfo	1/1/N:2,1,3,7,8,9,4,6,5/E:(4,5,6)/F:m/E:m/rA:13nCCCNOOFFFHHHH/rB:;s1;s1s2;d1;s2;s3;s3;s3;s2;s2;s4;s6;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;.5,2.5981,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;-1,.866,0;.25,3.0311,0;
Duplicates	ChEBI192837
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192837.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192837.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192837.sdf