CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194782 (107965)

Formula C₅H₆F₃N₃S

MW 197.18

InChIKey HNMPXSDZPKKGSS-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 1.9355

PSA 66.87

MR 37.9127

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.02376

PM7_Total_Energy_ev -2826.96081

PM7_Electronic_Energy_ev -12274.44873

PM7_Dipole_Debye 0.29941

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 198.47

PM7_COSMO_Volue_cubic_ang 197.45

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 2.88600199252802

OPENEYE_Name 3-ethylsulfanyl-5-(trifluoromethyl)-1~{H}-1,2,4-triazole

SMILES c1(nc(n[nH]1)SCC)C(F)(F)F

Canonical_SMILES CCSc1n[nH]c(n1)C(F)(F)F

InChI 1/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11)/f/h10H

InChI_3D 1S/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11)

AuxInfo 1/1/N:3,4,1,2,5,9,10,11,6,8,7,12/E:(6,7,8)/F:m/E:m/rA:18nCCCCCNNNFFFSHHHHHH/rB:;;s3;s1;d1s2;d2;s1s7;s5;s5;s5;s2s4;s3;s3;s3;s4;s4;s8;/rC:;1.308,-.9518,0;1.0791,-3.5876,0;1.487,-2.6746,0;-.9512,.3086,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.2598,-.6426,0;-.6426,1.2598,0;-1.9024,.6173,0;1.8948,-1.7615,0;.6226,-3.3837,0;1.5357,-3.7916,0;.8752,-4.0442,0;1.9435,-2.8785,0;1.0304,-2.4707,0;.8065,1.0908,0;

Duplicates ChEBI194782

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194782.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194782.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194782.sdf

Formula	C₅H₆F₃N₃S
MW	197.18
InChIKey	HNMPXSDZPKKGSS-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	1.9355
PSA	66.87
MR	37.9127
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.02376
PM7_Total_Energy_ev	-2826.96081
PM7_Electronic_Energy_ev	-12274.44873
PM7_Dipole_Debye	0.29941
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	198.47
PM7_COSMO_Volue_cubic_ang	197.45
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	2.88600199252802
OPENEYE_Name	3-ethylsulfanyl-5-(trifluoromethyl)-1~{H}-1,2,4-triazole
SMILES	c1(nc(n[nH]1)SCC)C(F)(F)F
Canonical_SMILES	CCSc1n[nH]c(n1)C(F)(F)F
InChI	1/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11)/f/h10H
InChI_3D	1S/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11)
AuxInfo	1/1/N:3,4,1,2,5,9,10,11,6,8,7,12/E:(6,7,8)/F:m/E:m/rA:18nCCCCCNNNFFFSHHHHHH/rB:;;s3;s1;d1s2;d2;s1s7;s5;s5;s5;s2s4;s3;s3;s3;s4;s4;s8;/rC:;1.308,-.9518,0;1.0791,-3.5876,0;1.487,-2.6746,0;-.9512,.3086,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.2598,-.6426,0;-.6426,1.2598,0;-1.9024,.6173,0;1.8948,-1.7615,0;.6226,-3.3837,0;1.5357,-3.7916,0;.8752,-4.0442,0;1.9435,-2.8785,0;1.0304,-2.4707,0;.8065,1.0908,0;
Duplicates	ChEBI194782
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194782.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194782.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194782.sdf