CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195146 (108343)

Formula C₉H₈F₃NOS

MW 235.23

InChIKey WZOZPCJITYSPQU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.7815

PSA 55.26

MR 50.774

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.71098

PM7_Total_Energy_ev -3269.30951

PM7_Electronic_Energy_ev -15576.18621

PM7_Dipole_Debye 1.52457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 240.01

PM7_COSMO_Volue_cubic_ang 246.28

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -5.186

PM7_Electronigativity_ev 5.186

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 3.4243183091418388

OPENEYE_Name 1-[[5-(trifluoromethyl)-2-pyridyl]sulfanyl]propan-2-one

SMILES c1cc(ncc1C(F)(F)F)SCC(=O)C

Canonical_SMILES CC(=O)CSc1ccc(cn1)C(F)(F)F

InChI 1/C9H8F3NOS/c1-6(14)5-15-8-3-2-7(4-13-8)9(10,11)12/h2-4H,5H2,1H3

InChI_3D 1S/C9H8F3NOS/c1-6(14)5-15-8-3-2-7(4-13-8)9(10,11)12/h2-4H,5H2,1H3

AuxInfo 1/0/N:7,1,2,3,8,6,4,5,9,12,13,14,10,11,15/E:(10,11,12)/rA:23nCCCCCCCCCNOFFFSHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4;s3d5;d6;s9;s9;s9;s5s8;s1;s2;s3;s7;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.7409,4.0001,0;-.8764,4.5027,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,2.0104,0;-2.6084,4.4976,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.1276,4.935,0;-.6251,4.0704,0;-.4441,4.754,0;-2.2379,2.9987,0;-1.2379,3.0016,0;

Duplicates ChEBI195146

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195146.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195146.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195146.sdf

Formula	C₉H₈F₃NOS
MW	235.23
InChIKey	WZOZPCJITYSPQU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.7815
PSA	55.26
MR	50.774
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.71098
PM7_Total_Energy_ev	-3269.30951
PM7_Electronic_Energy_ev	-15576.18621
PM7_Dipole_Debye	1.52457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	240.01
PM7_COSMO_Volue_cubic_ang	246.28
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-5.186
PM7_Electronigativity_ev	5.186
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	3.4243183091418388
OPENEYE_Name	1-[[5-(trifluoromethyl)-2-pyridyl]sulfanyl]propan-2-one
SMILES	c1cc(ncc1C(F)(F)F)SCC(=O)C
Canonical_SMILES	CC(=O)CSc1ccc(cn1)C(F)(F)F
InChI	1/C9H8F3NOS/c1-6(14)5-15-8-3-2-7(4-13-8)9(10,11)12/h2-4H,5H2,1H3
InChI_3D	1S/C9H8F3NOS/c1-6(14)5-15-8-3-2-7(4-13-8)9(10,11)12/h2-4H,5H2,1H3
AuxInfo	1/0/N:7,1,2,3,8,6,4,5,9,12,13,14,10,11,15/E:(10,11,12)/rA:23nCCCCCCCCCNOFFFSHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4;s3d5;d6;s9;s9;s9;s5s8;s1;s2;s3;s7;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.7409,4.0001,0;-.8764,4.5027,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,2.0104,0;-2.6084,4.4976,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.1276,4.935,0;-.6251,4.0704,0;-.4441,4.754,0;-2.2379,2.9987,0;-1.2379,3.0016,0;
Duplicates	ChEBI195146
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195146.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195146.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195146.sdf