CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194848 (108033)

Formula C₅H₅F₃N₂O

MW 166.11

InChIKey QEHXHKNBIGEWIH-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 0.7322

PSA 37.79

MR 31.3167

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.17518

PM7_Total_Energy_ev -2745.236

PM7_Electronic_Energy_ev -11402.96805

PM7_Dipole_Debye 5.76651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 167.07

PM7_COSMO_Volue_cubic_ang 165.13

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.851282397276927

OPENEYE_Name 2-methyl-3-(trifluoromethyl)-1~{H}-pyrazol-5-one

SMILES c1c(n([nH]c1=O)C)C(F)(F)F

Canonical_SMILES FC(c1cc(=O)[nH]n1C)(F)F

InChI 1/C5H5F3N2O/c1-10-3(5(6,7)8)2-4(11)9-10/h2H,1H3,(H,9,11)/f/h9H

InChI_3D 1S/C5H5F3N2O/c1-10-3(5(6,7)8)2-4(11)9-10/h2H,1H3,(H,9,11)

AuxInfo 1/1/N:4,1,2,3,5,9,10,11,6,7,8/E:(6,7,8)/F:m/E:m/rA:16cCCCCCNNOFFFHHHHH/rB:d1;s1;;s2;s3;s2s4s6;d3;s5;s5;s5;s1;s4;s4;s4;s6;/rC:;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.5,2.0426,0;

Duplicates ChEBI194848

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194848.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194848.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194848.sdf

Formula	C₅H₅F₃N₂O
MW	166.11
InChIKey	QEHXHKNBIGEWIH-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	0.7322
PSA	37.79
MR	31.3167
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.17518
PM7_Total_Energy_ev	-2745.236
PM7_Electronic_Energy_ev	-11402.96805
PM7_Dipole_Debye	5.76651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	167.07
PM7_COSMO_Volue_cubic_ang	165.13
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.851282397276927
OPENEYE_Name	2-methyl-3-(trifluoromethyl)-1~{H}-pyrazol-5-one
SMILES	c1c(n([nH]c1=O)C)C(F)(F)F
Canonical_SMILES	FC(c1cc(=O)[nH]n1C)(F)F
InChI	1/C5H5F3N2O/c1-10-3(5(6,7)8)2-4(11)9-10/h2H,1H3,(H,9,11)/f/h9H
InChI_3D	1S/C5H5F3N2O/c1-10-3(5(6,7)8)2-4(11)9-10/h2H,1H3,(H,9,11)
AuxInfo	1/1/N:4,1,2,3,5,9,10,11,6,7,8/E:(6,7,8)/F:m/E:m/rA:16cCCCCCNNOFFFHHHHH/rB:d1;s1;;s2;s3;s2s4s6;d3;s5;s5;s5;s1;s4;s4;s4;s6;/rC:;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.5,2.0426,0;
Duplicates	ChEBI194848
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194848.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194848.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194848.sdf