CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194935_t0 (108122)

Formula C₅H₅F₃N₂

MW 150.11

InChIKey DLCHCAYDSKIFIN-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

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 1.59

logP 1.7369

PSA 28.68

MR 28.5557

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.18122

PM7_Total_Energy_ev -2450.87199

PM7_Electronic_Energy_ev -9540.24537

PM7_Dipole_Debye 5.9612

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.391

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 161.44

PM7_COSMO_Volue_cubic_ang 153.47

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 10.391

PM7_Energy_Gap_ev 10.37

PM7_Global_Hardness_ev 5.185

PM7_Global_Softness_ev 0.19286403085824494

PM7_Chemical_Potential_ev -5.206

PM7_Electronigativity_ev 5.206

PM7_Back_Donation_Energy_ev -1.29625

PM7_Electrophilicity_ev 2.6135425265188044

OPENEYE_Name 5-methyl-3-(trifluoromethyl)-1~{H}-pyrazole

SMILES c1c(n[nH]c1C)C(F)(F)F

Canonical_SMILES FC(c1cc([nH]n1)C)(F)F

InChI 1/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)

AuxInfo 1/1/N:4,1,3,2,5,8,9,10,7,6/E:(6,7,8)/F:m/E:m/rA:15nCCCCCNNFFFHHHHH/rB:s1;d1;s3;s2;d2;s3s6;s5;s5;s5;s1;s4;s4;s4;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;

Duplicates ChEBI194935_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194935_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194935_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194935_t0.sdf

Formula	C₅H₅F₃N₂
MW	150.11
InChIKey	DLCHCAYDSKIFIN-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
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	1.59
logP	1.7369
PSA	28.68
MR	28.5557
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.18122
PM7_Total_Energy_ev	-2450.87199
PM7_Electronic_Energy_ev	-9540.24537
PM7_Dipole_Debye	5.9612
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.391
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	161.44
PM7_COSMO_Volue_cubic_ang	153.47
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	10.391
PM7_Energy_Gap_ev	10.37
PM7_Global_Hardness_ev	5.185
PM7_Global_Softness_ev	0.19286403085824494
PM7_Chemical_Potential_ev	-5.206
PM7_Electronigativity_ev	5.206
PM7_Back_Donation_Energy_ev	-1.29625
PM7_Electrophilicity_ev	2.6135425265188044
OPENEYE_Name	5-methyl-3-(trifluoromethyl)-1~{H}-pyrazole
SMILES	c1c(n[nH]c1C)C(F)(F)F
Canonical_SMILES	FC(c1cc([nH]n1)C)(F)F
InChI	1/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)
AuxInfo	1/1/N:4,1,3,2,5,8,9,10,7,6/E:(6,7,8)/F:m/E:m/rA:15nCCCCCNNFFFHHHHH/rB:s1;d1;s3;s2;d2;s3s6;s5;s5;s5;s1;s4;s4;s4;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;
Duplicates	ChEBI194935_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194935_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194935_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194935_t0.sdf