CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187129 (2529020)

Formula C₁₆H₁₁F₃N₂O₂S

MW 352.33

InChIKey MESGVCRNTSNGEG-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 -170.85062

PM7_Total_Energy_ev -4650.99448

PM7_Electronic_Energy_ev -29751.24997

PM7_Dipole_Debye 3.48162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -1.598

PM7_COSMO_Area_square_ang 331.47

PM7_COSMO_Volue_cubic_ang 368.51

PM7_Electron_Affinity_ev 1.598

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.268

PM7_Global_Hardness_ev 3.634

PM7_Global_Softness_ev 0.275178866263071

PM7_Chemical_Potential_ev -5.232

PM7_Electronigativity_ev 5.232

PM7_Back_Donation_Energy_ev -0.9085

PM7_Electrophilicity_ev 3.7663489268024217

OPENEYE_Name 2-[3-oxo-5-(trifluoromethyl)-1,2-benzothiazol-2-yl]-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)NC(=O)Cn2c(=O)c3cc(ccc3s2)C(F)(F)F

Canonical_SMILES O=C(Cn1sc2c(c1=O)cc(cc2)C(F)(F)F)Nc1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,15,10,11,9,12,14,13,16,21,22,23,18,17,20,19,24/E:(2,3)(4,5)(17,18,19)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNOOFFFSHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d8;d5s6;s7d9;s9;;s14;s10;s13s15;s11s14;d13;d14;s16;s16;s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s18;/rC:8.7961,1.3685,0;8.2987,.501,0;8.2986,2.236,0;0,1.0058,0;7.2935,.501,0;7.2934,2.236,0;.868,1.5137,0;.868,-.4979,0;1.736,-.0013,0;;6.7857,1.3684,0;1.736,1.0058,0;2.6938,-.3126,0;5.2858,.5023,0;4.2858,.5023,0;-.8653,-.5012,0;3.2858,.5022,0;5.7857,1.3684,0;3.0028,-1.2637,0;5.7859,-.3637,0;-.3641,-1.3665,0;-1.3665,.3641,0;-1.7306,-1.0024,0;2.6938,1.3168,0;9.2961,1.3686,0;8.5494,.0684,0;8.5492,2.6687,0;-.4337,1.2545,0;7.0448,.0672,0;7.0447,2.6697,0;.868,2.0137,0;.8677,-.9979,0;4.2858,.0023,0;4.2858,1.0023,0;5.5357,1.8014,0;

Duplicates CHEMBL5187129

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187129.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187129.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187129.sdf

Formula	C₁₆H₁₁F₃N₂O₂S
MW	352.33
InChIKey	MESGVCRNTSNGEG-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	-170.85062
PM7_Total_Energy_ev	-4650.99448
PM7_Electronic_Energy_ev	-29751.24997
PM7_Dipole_Debye	3.48162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-1.598
PM7_COSMO_Area_square_ang	331.47
PM7_COSMO_Volue_cubic_ang	368.51
PM7_Electron_Affinity_ev	1.598
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.268
PM7_Global_Hardness_ev	3.634
PM7_Global_Softness_ev	0.275178866263071
PM7_Chemical_Potential_ev	-5.232
PM7_Electronigativity_ev	5.232
PM7_Back_Donation_Energy_ev	-0.9085
PM7_Electrophilicity_ev	3.7663489268024217
OPENEYE_Name	2-[3-oxo-5-(trifluoromethyl)-1,2-benzothiazol-2-yl]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)Cn2c(=O)c3cc(ccc3s2)C(F)(F)F
Canonical_SMILES	O=C(Cn1sc2c(c1=O)cc(cc2)C(F)(F)F)Nc1ccccc1
InChI	1/C16H11F3N2O2S/c17-16(18,19)10-6-7-13-12(8-10)15(23)21(24-13)9-14(22)20-11-4-2-1-3-5-11/h1-8H,9H2,(H,20,22)/f/h20H
InChI_3D	1S/C16H11F3N2O2S/c17-16(18,19)10-6-7-13-12(8-10)15(23)21(24-13)9-14(22)20-11-4-2-1-3-5-11/h1-8H,9H2,(H,20,22)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,15,10,11,9,12,14,13,16,21,22,23,18,17,20,19,24/E:(2,3)(4,5)(17,18,19)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNOOFFFSHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d8;d5s6;s7d9;s9;;s14;s10;s13s15;s11s14;d13;d14;s16;s16;s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s18;/rC:8.7961,1.3685,0;8.2987,.501,0;8.2986,2.236,0;0,1.0058,0;7.2935,.501,0;7.2934,2.236,0;.868,1.5137,0;.868,-.4979,0;1.736,-.0013,0;;6.7857,1.3684,0;1.736,1.0058,0;2.6938,-.3126,0;5.2858,.5023,0;4.2858,.5023,0;-.8653,-.5012,0;3.2858,.5022,0;5.7857,1.3684,0;3.0028,-1.2637,0;5.7859,-.3637,0;-.3641,-1.3665,0;-1.3665,.3641,0;-1.7306,-1.0024,0;2.6938,1.3168,0;9.2961,1.3686,0;8.5494,.0684,0;8.5492,2.6687,0;-.4337,1.2545,0;7.0448,.0672,0;7.0447,2.6697,0;.868,2.0137,0;.8677,-.9979,0;4.2858,.0023,0;4.2858,1.0023,0;5.5357,1.8014,0;
Duplicates	CHEMBL5187129
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187129.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187129.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187129.sdf