CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194935_t1 (108123)

Formula C₅H₅F₃N₂

MW 150.11

InChIKey DLCHCAYDSKIFIN-KZFATGLANA-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 1.25

logP 1.7369

PSA 28.68

MR 28.5557

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.06764

PM7_Total_Energy_ev -2450.78051

PM7_Electronic_Energy_ev -9597.98782

PM7_Dipole_Debye 1.10814

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.299

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 160.05

PM7_COSMO_Volue_cubic_ang 152.56

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 10.299

PM7_Energy_Gap_ev 9.943

PM7_Global_Hardness_ev 4.9715

PM7_Global_Softness_ev 0.2011465352509303

PM7_Chemical_Potential_ev -5.3275

PM7_Electronigativity_ev 5.3275

PM7_Back_Donation_Energy_ev -1.242875

PM7_Electrophilicity_ev 2.854496253645781

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

SMILES c1c([nH]nc1C)C(F)(F)F

Canonical_SMILES FC(c1[nH]nc(c1)C)(F)F

InChI 1/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)/f/h10H

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:d1;s1;s3;s2;s2;d3s6;s5;s5;s5;s1;s4;s4;s4;s6;/rC:;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.789,1.1056,0;

Duplicates ChEBI194935_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194935_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194935_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194935_t1.sdf

Formula	C₅H₅F₃N₂
MW	150.11
InChIKey	DLCHCAYDSKIFIN-KZFATGLANA-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	1.25
logP	1.7369
PSA	28.68
MR	28.5557
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.06764
PM7_Total_Energy_ev	-2450.78051
PM7_Electronic_Energy_ev	-9597.98782
PM7_Dipole_Debye	1.10814
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.299
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	160.05
PM7_COSMO_Volue_cubic_ang	152.56
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	10.299
PM7_Energy_Gap_ev	9.943
PM7_Global_Hardness_ev	4.9715
PM7_Global_Softness_ev	0.2011465352509303
PM7_Chemical_Potential_ev	-5.3275
PM7_Electronigativity_ev	5.3275
PM7_Back_Donation_Energy_ev	-1.242875
PM7_Electrophilicity_ev	2.854496253645781
OPENEYE_Name	3-methyl-5-(trifluoromethyl)-1~{H}-pyrazole
SMILES	c1c([nH]nc1C)C(F)(F)F
Canonical_SMILES	FC(c1[nH]nc(c1)C)(F)F
InChI	1/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)/f/h10H
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:d1;s1;s3;s2;s2;d3s6;s5;s5;s5;s1;s4;s4;s4;s6;/rC:;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.789,1.1056,0;
Duplicates	ChEBI194935_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194935_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194935_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194935_t1.sdf