CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195142 (108338)

Formula C₄H₃F₃N₂

MW 136.08

InChIKey PYXNITNKYBLBMW-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.4285

PSA 28.68

MR 23.5897

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.92338

PM7_Total_Energy_ev -2300.64464

PM7_Electronic_Energy_ev -8289.80155

PM7_Dipole_Debye 0.44035

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.736

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 140.53

PM7_COSMO_Volue_cubic_ang 132.05

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 10.736

PM7_Energy_Gap_ev 10.259

PM7_Global_Hardness_ev 5.1295

PM7_Global_Softness_ev 0.19495077492933036

PM7_Chemical_Potential_ev -5.6065

PM7_Electronigativity_ev 5.6065

PM7_Back_Donation_Energy_ev -1.282375

PM7_Electrophilicity_ev 3.0639284774344477

OPENEYE_Name 5-(trifluoromethyl)-1~{H}-pyrazole

SMILES c1cn[nH]c1C(F)(F)F

Canonical_SMILES FC(c1ccn[nH]1)(F)F

InChI 1/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)/f/h9H

InChI_3D 1S/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,7,8,9,5,6/E:(5,6,7)/F:m/E:m/rA:12nCCCCNNFFFHHH/rB:s1;d1;s3;d2;s3s5;s4;s4;s4;s1;s2;s6;/rC:;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;

Duplicates ChEBI195142

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195142.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195142.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195142.sdf

Formula	C₄H₃F₃N₂
MW	136.08
InChIKey	PYXNITNKYBLBMW-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.4285
PSA	28.68
MR	23.5897
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.92338
PM7_Total_Energy_ev	-2300.64464
PM7_Electronic_Energy_ev	-8289.80155
PM7_Dipole_Debye	0.44035
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.736
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	140.53
PM7_COSMO_Volue_cubic_ang	132.05
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	10.736
PM7_Energy_Gap_ev	10.259
PM7_Global_Hardness_ev	5.1295
PM7_Global_Softness_ev	0.19495077492933036
PM7_Chemical_Potential_ev	-5.6065
PM7_Electronigativity_ev	5.6065
PM7_Back_Donation_Energy_ev	-1.282375
PM7_Electrophilicity_ev	3.0639284774344477
OPENEYE_Name	5-(trifluoromethyl)-1~{H}-pyrazole
SMILES	c1cn[nH]c1C(F)(F)F
Canonical_SMILES	FC(c1ccn[nH]1)(F)F
InChI	1/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)/f/h9H
InChI_3D	1S/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,7,8,9,5,6/E:(5,6,7)/F:m/E:m/rA:12nCCCCNNFFFHHH/rB:s1;d1;s3;d2;s3s5;s4;s4;s4;s1;s2;s6;/rC:;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;
Duplicates	ChEBI195142
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195142.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195142.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195142.sdf