CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195160 (108355)

Formula C₁₂H₈F₃NO₂S

MW 287.26

InChIKey NZDSWLLTRXSEHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 3.9113

PSA 67.43

MR 64.4275

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.94014

PM7_Total_Energy_ev -3932.27175

PM7_Electronic_Energy_ev -21159.02562

PM7_Dipole_Debye 2.07567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -1.548

PM7_COSMO_Area_square_ang 276.76

PM7_COSMO_Volue_cubic_ang 294.05

PM7_Electron_Affinity_ev 1.548

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -5.538

PM7_Electronigativity_ev 5.538

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 3.843288721804511

OPENEYE_Name 1-[2-[4-(trifluoromethoxy)phenyl]thiazol-4-yl]ethanone

SMILES c1cc(ccc1c2nc(cs2)C(=O)C)OC(F)(F)F

Canonical_SMILES CC(=O)c1csc(n1)c1ccc(cc1)OC(F)(F)F

InChI 1/C12H8F3NO2S/c1-7(17)10-6-19-11(16-10)8-2-4-9(5-3-8)18-12(13,14)15/h2-6H,1H3

InChI_3D 1S/C12H8F3NO2S/c1-7(17)10-6-19-11(16-10)8-2-4-9(5-3-8)18-12(13,14)15/h2-6H,1H3

AuxInfo 1/0/N:11,1,2,3,4,5,10,6,7,8,9,12,16,17,18,13,14,15,19/E:(2,3)(4,5)(13,14,15)/rA:27nCCCCCCCCCCCCNOOFFFSHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s6;s8;s10;;s8d9;d10;s7s12;s12;s12;s12;s5s9;s1;s2;s3;s4;s5;s11;s11;s11;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-.3065,.9519,0;2.2646,1.2597,0;4.1774,1.8784,0;;1.3131,.9519,0;-.5889,-.8082,0;-1.5832,-.7024,0;6.0517,3.3948,0;1.0014,0,0;-.1833,-1.7223,0;5.8425,2.4169,0;5.0738,3.604,0;7.0295,3.1856,0;6.2609,4.3727,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7821,1.1062,0;-1.5303,-.2052,0;-1.6362,-1.1996,0;-2.0804,-.6495,0;

Duplicates ChEBI195160

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195160.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195160.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195160.sdf

Formula	C₁₂H₈F₃NO₂S
MW	287.26
InChIKey	NZDSWLLTRXSEHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	3.9113
PSA	67.43
MR	64.4275
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.94014
PM7_Total_Energy_ev	-3932.27175
PM7_Electronic_Energy_ev	-21159.02562
PM7_Dipole_Debye	2.07567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-1.548
PM7_COSMO_Area_square_ang	276.76
PM7_COSMO_Volue_cubic_ang	294.05
PM7_Electron_Affinity_ev	1.548
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-5.538
PM7_Electronigativity_ev	5.538
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	3.843288721804511
OPENEYE_Name	1-[2-[4-(trifluoromethoxy)phenyl]thiazol-4-yl]ethanone
SMILES	c1cc(ccc1c2nc(cs2)C(=O)C)OC(F)(F)F
Canonical_SMILES	CC(=O)c1csc(n1)c1ccc(cc1)OC(F)(F)F
InChI	1/C12H8F3NO2S/c1-7(17)10-6-19-11(16-10)8-2-4-9(5-3-8)18-12(13,14)15/h2-6H,1H3
InChI_3D	1S/C12H8F3NO2S/c1-7(17)10-6-19-11(16-10)8-2-4-9(5-3-8)18-12(13,14)15/h2-6H,1H3
AuxInfo	1/0/N:11,1,2,3,4,5,10,6,7,8,9,12,16,17,18,13,14,15,19/E:(2,3)(4,5)(13,14,15)/rA:27nCCCCCCCCCCCCNOOFFFSHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s6;s8;s10;;s8d9;d10;s7s12;s12;s12;s12;s5s9;s1;s2;s3;s4;s5;s11;s11;s11;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-.3065,.9519,0;2.2646,1.2597,0;4.1774,1.8784,0;;1.3131,.9519,0;-.5889,-.8082,0;-1.5832,-.7024,0;6.0517,3.3948,0;1.0014,0,0;-.1833,-1.7223,0;5.8425,2.4169,0;5.0738,3.604,0;7.0295,3.1856,0;6.2609,4.3727,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7821,1.1062,0;-1.5303,-.2052,0;-1.6362,-1.1996,0;-2.0804,-.6495,0;
Duplicates	ChEBI195160
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195160.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195160.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195160.sdf