CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195151 (108348)

Formula C₁₀H₆F₃NOS

MW 245.22

InChIKey FOOKBLPTJVMTAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 2.9178

PSA 50.24

MR 54.918

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.31665

PM7_Total_Energy_ev -3364.27035

PM7_Electronic_Energy_ev -16859.5584

PM7_Dipole_Debye 2.89429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.439

PM7_COSMO_Area_square_ang 232.93

PM7_COSMO_Volue_cubic_ang 246.49

PM7_Electron_Affinity_ev 1.439

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -5.18

PM7_Electronigativity_ev 5.18

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 3.5862603581929964

OPENEYE_Name 2-[3-(trifluoromethyl)phenyl]isothiazol-3-one

SMILES c1cc(cc(c1)n2c(=O)ccs2)C(F)(F)F

Canonical_SMILES O=c1ccsn1c1cccc(c1)C(F)(F)F

InChI 1/C10H6F3NOS/c11-10(12,13)7-2-1-3-8(6-7)14-9(15)4-5-16-14/h1-6H

InChI_3D 1S/C10H6F3NOS/c11-10(12,13)7-2-1-3-8(6-7)14-9(15)4-5-16-14/h1-6H

AuxInfo 1/0/N:1,2,3,7,8,4,5,6,9,10,13,14,15,11,12,16/E:(11,12,13)/rA:22nCCCCCCCCCCNOFFFSHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s5;s6s9;d9;s10;s10;s10;s8s11;s1;s2;s3;s4;s7;s8;/rC:3.9712,.8996,0;4.1777,1.8781,0;3.0148,.5903,0;2.4809,2.2411,0;3.4374,2.5504,0;2.2648,1.2595,0;;-.3065,.9518,0;1.0015,0,0;3.6481,3.5279,0;1.3133,.9518,0;1.5883,-.8097,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;.5008,1.5426,0;4.3428,.565,0;4.6534,2.0319,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-.7821,1.1061,0;

Duplicates ChEBI195151

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195151.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195151.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195151.sdf

Formula	C₁₀H₆F₃NOS
MW	245.22
InChIKey	FOOKBLPTJVMTAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	2.9178
PSA	50.24
MR	54.918
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.31665
PM7_Total_Energy_ev	-3364.27035
PM7_Electronic_Energy_ev	-16859.5584
PM7_Dipole_Debye	2.89429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.439
PM7_COSMO_Area_square_ang	232.93
PM7_COSMO_Volue_cubic_ang	246.49
PM7_Electron_Affinity_ev	1.439
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-5.18
PM7_Electronigativity_ev	5.18
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	3.5862603581929964
OPENEYE_Name	2-[3-(trifluoromethyl)phenyl]isothiazol-3-one
SMILES	c1cc(cc(c1)n2c(=O)ccs2)C(F)(F)F
Canonical_SMILES	O=c1ccsn1c1cccc(c1)C(F)(F)F
InChI	1/C10H6F3NOS/c11-10(12,13)7-2-1-3-8(6-7)14-9(15)4-5-16-14/h1-6H
InChI_3D	1S/C10H6F3NOS/c11-10(12,13)7-2-1-3-8(6-7)14-9(15)4-5-16-14/h1-6H
AuxInfo	1/0/N:1,2,3,7,8,4,5,6,9,10,13,14,15,11,12,16/E:(11,12,13)/rA:22nCCCCCCCCCCNOFFFSHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s5;s6s9;d9;s10;s10;s10;s8s11;s1;s2;s3;s4;s7;s8;/rC:3.9712,.8996,0;4.1777,1.8781,0;3.0148,.5903,0;2.4809,2.2411,0;3.4374,2.5504,0;2.2648,1.2595,0;;-.3065,.9518,0;1.0015,0,0;3.6481,3.5279,0;1.3133,.9518,0;1.5883,-.8097,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;.5008,1.5426,0;4.3428,.565,0;4.6534,2.0319,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-.7821,1.1061,0;
Duplicates	ChEBI195151
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195151.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195151.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195151.sdf