CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195114 (108307)

Formula C₁₂H₈F₃NOS

MW 271.26

InChIKey DOKBWWZTDKYSBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

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 3.55

logP 4.0315

PSA 58.2

MR 62.7465

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.47011

PM7_Total_Energy_ev -3637.10247

PM7_Electronic_Energy_ev -19113.80594

PM7_Dipole_Debye 1.69527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.876

PM7_LUMO_Energy_ev -1.812

PM7_COSMO_Area_square_ang 267.56

PM7_COSMO_Volue_cubic_ang 284.74

PM7_Electron_Affinity_ev 1.812

PM7_Ionization_Energy_ev 9.876

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -5.844

PM7_Electronigativity_ev 5.844

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 4.235160714285715

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

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

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

InChI 1/C12H8F3NOS/c1-7(17)10-6-18-11(16-10)8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3

InChI_3D 1S/C12H8F3NOS/c1-7(17)10-6-18-11(16-10)8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3

AuxInfo 1/0/N:11,1,2,3,4,5,10,6,7,8,9,12,15,16,17,13,14,18/E:(2,3)(4,5)(13,14,15)/rA:26nCCCCCCCCCCCCNOFFFSHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s6;s8;s10;s7;s8d9;d10;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;5.1289,2.1861,0;1.0014,0,0;-.1833,-1.7223,0;4.8211,3.1376,0;5.4366,1.2347,0;6.0803,2.4939,0;.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 ChEBI195114

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195114.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195114.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195114.sdf

Formula	C₁₂H₈F₃NOS
MW	271.26
InChIKey	DOKBWWZTDKYSBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
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	3.55
logP	4.0315
PSA	58.2
MR	62.7465
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.47011
PM7_Total_Energy_ev	-3637.10247
PM7_Electronic_Energy_ev	-19113.80594
PM7_Dipole_Debye	1.69527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.876
PM7_LUMO_Energy_ev	-1.812
PM7_COSMO_Area_square_ang	267.56
PM7_COSMO_Volue_cubic_ang	284.74
PM7_Electron_Affinity_ev	1.812
PM7_Ionization_Energy_ev	9.876
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-5.844
PM7_Electronigativity_ev	5.844
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	4.235160714285715
OPENEYE_Name	1-[2-[4-(trifluoromethyl)phenyl]thiazol-4-yl]ethanone
SMILES	c1cc(ccc1c2nc(cs2)C(=O)C)C(F)(F)F
Canonical_SMILES	CC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C12H8F3NOS/c1-7(17)10-6-18-11(16-10)8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3
InChI_3D	1S/C12H8F3NOS/c1-7(17)10-6-18-11(16-10)8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3
AuxInfo	1/0/N:11,1,2,3,4,5,10,6,7,8,9,12,15,16,17,13,14,18/E:(2,3)(4,5)(13,14,15)/rA:26nCCCCCCCCCCCCNOFFFSHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s6;s8;s10;s7;s8d9;d10;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;5.1289,2.1861,0;1.0014,0,0;-.1833,-1.7223,0;4.8211,3.1376,0;5.4366,1.2347,0;6.0803,2.4939,0;.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	ChEBI195114
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195114.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195114.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195114.sdf