CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191265 (2533557)

Formula C₁₆H₁₀F₄N₂O₂S

MW 370.33

InChIKey KCAITOMIOKBOGD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

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 3.8

logP 3.9326

PSA 79.34

MR 86.1407

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.2829

PM7_Total_Energy_ev -5103.31927

PM7_Electronic_Energy_ev -31648.89195

PM7_Dipole_Debye 6.7481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -1.615

PM7_COSMO_Area_square_ang 339.65

PM7_COSMO_Volue_cubic_ang 377.63

PM7_Electron_Affinity_ev 1.615

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -5.3605

PM7_Electronigativity_ev 5.3605

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 3.8359311507141904

OPENEYE_Name 2-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)-~{N}-[4-(trifluoromethyl)phenyl]acetamide

SMILES c1cc(cc2c1c(=O)n(s2)CC(=O)Nc3ccc(cc3)C(F)(F)F)F

Canonical_SMILES O=C(Cn1sc2c(c1=O)ccc(c2)F)Nc1ccc(cc1)C(F)(F)F

InChI 1/C16H10F4N2O2S/c17-10-3-6-12-13(7-10)25-22(15(12)24)8-14(23)21-11-4-1-9(2-5-11)16(18,19)20/h1-7H,8H2,(H,21,23)/f/h21H

InChI_3D 1S/C16H10F4N2O2S/c17-10-3-6-12-13(7-10)25-22(15(12)24)8-14(23)21-11-4-1-9(2-5-11)16(18,19)20/h1-7H,8H2,(H,21,23)

AuxInfo 1/1/N:2,3,6,4,5,1,7,15,9,11,10,8,12,14,13,16,21,22,23,24,18,17,20,19,25/E:(1,2)(4,5)(18,19,20)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNOOFFFFSHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;s8;;s14;s9;s13s15;s10s14;d13;d14;s11;s16;s16;s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s18;/rC:.868,-.4979,0;8.2987,.501,0;8.2986,2.236,0;7.2935,.501,0;7.2934,2.236,0;;.868,1.5137,0;1.736,-.0013,0;8.7962,1.3685,0;6.7857,1.3684,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;5.2858,.5023,0;4.2858,.5023,0;9.7962,1.3686,0;3.2858,.5022,0;5.7857,1.3684,0;3.0028,-1.2637,0;5.7859,-.3637,0;-.8675,1.5033,0;9.7961,2.3686,0;9.7962,.3686,0;10.7962,1.3687,0;2.6938,1.3168,0;.8677,-.9979,0;8.5494,.0684,0;8.5492,2.6687,0;7.0448,.0672,0;7.0447,2.6697,0;-.4327,-.2506,0;.868,2.0137,0;4.2858,.0023,0;4.2858,1.0023,0;5.5357,1.8014,0;

Duplicates CHEMBL5191265

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191265.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191265.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191265.sdf

Formula	C₁₆H₁₀F₄N₂O₂S
MW	370.33
InChIKey	KCAITOMIOKBOGD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
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	3.8
logP	3.9326
PSA	79.34
MR	86.1407
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.2829
PM7_Total_Energy_ev	-5103.31927
PM7_Electronic_Energy_ev	-31648.89195
PM7_Dipole_Debye	6.7481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-1.615
PM7_COSMO_Area_square_ang	339.65
PM7_COSMO_Volue_cubic_ang	377.63
PM7_Electron_Affinity_ev	1.615
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-5.3605
PM7_Electronigativity_ev	5.3605
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	3.8359311507141904
OPENEYE_Name	2-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)-~{N}-[4-(trifluoromethyl)phenyl]acetamide
SMILES	c1cc(cc2c1c(=O)n(s2)CC(=O)Nc3ccc(cc3)C(F)(F)F)F
Canonical_SMILES	O=C(Cn1sc2c(c1=O)ccc(c2)F)Nc1ccc(cc1)C(F)(F)F
InChI	1/C16H10F4N2O2S/c17-10-3-6-12-13(7-10)25-22(15(12)24)8-14(23)21-11-4-1-9(2-5-11)16(18,19)20/h1-7H,8H2,(H,21,23)/f/h21H
InChI_3D	1S/C16H10F4N2O2S/c17-10-3-6-12-13(7-10)25-22(15(12)24)8-14(23)21-11-4-1-9(2-5-11)16(18,19)20/h1-7H,8H2,(H,21,23)
AuxInfo	1/1/N:2,3,6,4,5,1,7,15,9,11,10,8,12,14,13,16,21,22,23,24,18,17,20,19,25/E:(1,2)(4,5)(18,19,20)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNOOFFFFSHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;s8;;s14;s9;s13s15;s10s14;d13;d14;s11;s16;s16;s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s18;/rC:.868,-.4979,0;8.2987,.501,0;8.2986,2.236,0;7.2935,.501,0;7.2934,2.236,0;;.868,1.5137,0;1.736,-.0013,0;8.7962,1.3685,0;6.7857,1.3684,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;5.2858,.5023,0;4.2858,.5023,0;9.7962,1.3686,0;3.2858,.5022,0;5.7857,1.3684,0;3.0028,-1.2637,0;5.7859,-.3637,0;-.8675,1.5033,0;9.7961,2.3686,0;9.7962,.3686,0;10.7962,1.3687,0;2.6938,1.3168,0;.8677,-.9979,0;8.5494,.0684,0;8.5492,2.6687,0;7.0448,.0672,0;7.0447,2.6697,0;-.4327,-.2506,0;.868,2.0137,0;4.2858,.0023,0;4.2858,1.0023,0;5.5357,1.8014,0;
Duplicates	CHEMBL5191265
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191265.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191265.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191265.sdf