CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194709 (2537343)

Formula C₁₆H₁₁F₃N₂O₂S

MW 352.33

InChIKey ZENPDHBWKKFSJI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 3.7935

PSA 79.34

MR 86.1827

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.34682

PM7_Total_Energy_ev -4650.96277

PM7_Electronic_Energy_ev -30128.66547

PM7_Dipole_Debye 4.22647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.504

PM7_COSMO_Area_square_ang 326.04

PM7_COSMO_Volue_cubic_ang 365.9

PM7_Electron_Affinity_ev 1.504

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -5.1765

PM7_Electronigativity_ev 5.1765

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 3.6482167801225325

OPENEYE_Name 2-[3-oxo-7-(trifluoromethyl)-1,2-benzothiazol-2-yl]-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)NC(=O)Cn2c(=O)c3cccc(c3s2)C(F)(F)F

Canonical_SMILES O=C(Cn1sc2c(c1=O)cccc2C(F)(F)F)Nc1ccccc1

InChI 1/C16H11F3N2O2S/c17-16(18,19)12-8-4-7-11-14(12)24-21(15(11)23)9-13(22)20-10-5-2-1-3-6-10/h1-8H,9H2,(H,20,22)/f/h20H

InChI_3D 1S/C16H11F3N2O2S/c17-16(18,19)12-8-4-7-11-14(12)24-21(15(11)23)9-13(22)20-10-5-2-1-3-6-10/h1-8H,9H2,(H,20,22)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,15,11,9,10,14,12,13,16,21,22,23,18,17,20,19,24/E:(2,3)(5,6)(17,18,19)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNOOFFFSHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;s5;d6;d7s8;d9s10;s9;;s14;s10;s13s15;s11s14;d13;d14;s16;s16;s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s18;/rC:8.7962,1.3685,0;8.2987,.501,0;8.2986,2.236,0;;.868,-.4979,0;0,1.0058,0;7.2935,.501,0;7.2934,2.236,0;1.736,-.0013,0;.868,1.5137,0;6.7857,1.3684,0;1.736,1.0058,0;2.6938,-.3126,0;5.2858,.5023,0;4.2858,.5023,0;.868,2.5137,0;3.2858,.5022,0;5.7857,1.3684,0;3.0028,-1.2637,0;5.7859,-.3637,0;-.132,2.5137,0;1.868,2.5137,0;.868,3.5137,0;2.6938,1.3168,0;9.2962,1.3686,0;8.5494,.0684,0;8.5492,2.6687,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;7.0448,.0672,0;7.0447,2.6697,0;4.2858,.0023,0;4.2858,1.0023,0;5.5357,1.8014,0;

Duplicates CHEMBL5194709

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194709.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194709.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194709.sdf

Formula	C₁₆H₁₁F₃N₂O₂S
MW	352.33
InChIKey	ZENPDHBWKKFSJI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	3.7935
PSA	79.34
MR	86.1827
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.34682
PM7_Total_Energy_ev	-4650.96277
PM7_Electronic_Energy_ev	-30128.66547
PM7_Dipole_Debye	4.22647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.504
PM7_COSMO_Area_square_ang	326.04
PM7_COSMO_Volue_cubic_ang	365.9
PM7_Electron_Affinity_ev	1.504
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-5.1765
PM7_Electronigativity_ev	5.1765
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	3.6482167801225325
OPENEYE_Name	2-[3-oxo-7-(trifluoromethyl)-1,2-benzothiazol-2-yl]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)Cn2c(=O)c3cccc(c3s2)C(F)(F)F
Canonical_SMILES	O=C(Cn1sc2c(c1=O)cccc2C(F)(F)F)Nc1ccccc1
InChI	1/C16H11F3N2O2S/c17-16(18,19)12-8-4-7-11-14(12)24-21(15(11)23)9-13(22)20-10-5-2-1-3-6-10/h1-8H,9H2,(H,20,22)/f/h20H
InChI_3D	1S/C16H11F3N2O2S/c17-16(18,19)12-8-4-7-11-14(12)24-21(15(11)23)9-13(22)20-10-5-2-1-3-6-10/h1-8H,9H2,(H,20,22)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,15,11,9,10,14,12,13,16,21,22,23,18,17,20,19,24/E:(2,3)(5,6)(17,18,19)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNOOFFFSHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;s5;d6;d7s8;d9s10;s9;;s14;s10;s13s15;s11s14;d13;d14;s16;s16;s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s18;/rC:8.7962,1.3685,0;8.2987,.501,0;8.2986,2.236,0;;.868,-.4979,0;0,1.0058,0;7.2935,.501,0;7.2934,2.236,0;1.736,-.0013,0;.868,1.5137,0;6.7857,1.3684,0;1.736,1.0058,0;2.6938,-.3126,0;5.2858,.5023,0;4.2858,.5023,0;.868,2.5137,0;3.2858,.5022,0;5.7857,1.3684,0;3.0028,-1.2637,0;5.7859,-.3637,0;-.132,2.5137,0;1.868,2.5137,0;.868,3.5137,0;2.6938,1.3168,0;9.2962,1.3686,0;8.5494,.0684,0;8.5492,2.6687,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;7.0448,.0672,0;7.0447,2.6697,0;4.2858,.0023,0;4.2858,1.0023,0;5.5357,1.8014,0;
Duplicates	CHEMBL5194709
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194709.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194709.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194709.sdf