CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198897 (2541848)

Formula C₁₅H₉Cl₂FN₂O₂S

MW 371.21

InChIKey QADZKHDKMWRSJX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 34

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 4.13

logP 4.2206

PSA 79.34

MR 91.1587

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.12202

PM7_Total_Energy_ev -4103.20523

PM7_Electronic_Energy_ev -26761.73438

PM7_Dipole_Debye 5.47004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -1.586

PM7_COSMO_Area_square_ang 338.96

PM7_COSMO_Volue_cubic_ang 375.06

PM7_Electron_Affinity_ev 1.586

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -5.332

PM7_Electronigativity_ev 5.332

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 3.7947442605445807

OPENEYE_Name ~{N}-(3,5-dichlorophenyl)-2-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetamide

SMILES c1cc(cc2c1c(=O)n(s2)CC(=O)Nc3cc(cc(c3)Cl)Cl)F

Canonical_SMILES O=C(Cn1sc2c(c1=O)ccc(c2)F)Nc1cc(Cl)cc(c1)Cl

InChI 1/C15H9Cl2FN2O2S/c16-8-3-9(17)5-11(4-8)19-14(21)7-20-15(22)12-2-1-10(18)6-13(12)23-20/h1-6H,7H2,(H,19,21)/f/h19H

InChI_3D 1S/C15H9Cl2FN2O2S/c16-8-3-9(17)5-11(4-8)19-14(21)7-20-15(22)12-2-1-10(18)6-13(12)23-20/h1-6H,7H2,(H,19,21)

AuxInfo 1/1/N:2,1,6,3,4,5,15,11,12,9,8,7,10,14,13,22,23,20,17,16,19,18,21/E:(4,5)(8,9)(16,17)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNOOFSClClHHHHHHHHH/rB:d1;;;;;s1;d3s4;s2d5;s5d7;s3d6;d4s6;s7;;s14;s13s15;s8s14;d13;d14;s9;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s17;/rC:.868,-.4979,0;;7.2871,.5031,0;7.2896,2.2383,0;.868,1.5137,0;8.7909,1.3687,0;1.736,-.0013,0;6.7857,1.3684,0;0,1.0058,0;1.736,1.0058,0;8.2871,.4988,0;8.2947,2.2428,0;2.6938,-.3126,0;5.2858,.5023,0;4.2858,.5023,0;3.2858,.5022,0;5.7857,1.3684,0;3.0028,-1.2637,0;5.7859,-.3637,0;-.8675,1.5033,0;2.6938,1.3168,0;8.7846,-.3686,0;8.7959,3.1081,0;.8677,-.9979,0;-.4327,-.2506,0;7.0365,.0705,0;7.0389,2.6709,0;.868,2.0137,0;9.2909,1.3665,0;4.2858,.0023,0;4.2858,1.0023,0;5.5357,1.8014,0;

Duplicates CHEMBL5198897

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198897.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198897.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198897.sdf

Formula	C₁₅H₉Cl₂FN₂O₂S
MW	371.21
InChIKey	QADZKHDKMWRSJX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	34
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	4.13
logP	4.2206
PSA	79.34
MR	91.1587
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.12202
PM7_Total_Energy_ev	-4103.20523
PM7_Electronic_Energy_ev	-26761.73438
PM7_Dipole_Debye	5.47004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-1.586
PM7_COSMO_Area_square_ang	338.96
PM7_COSMO_Volue_cubic_ang	375.06
PM7_Electron_Affinity_ev	1.586
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-5.332
PM7_Electronigativity_ev	5.332
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	3.7947442605445807
OPENEYE_Name	~{N}-(3,5-dichlorophenyl)-2-(6-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILES	c1cc(cc2c1c(=O)n(s2)CC(=O)Nc3cc(cc(c3)Cl)Cl)F
Canonical_SMILES	O=C(Cn1sc2c(c1=O)ccc(c2)F)Nc1cc(Cl)cc(c1)Cl
InChI	1/C15H9Cl2FN2O2S/c16-8-3-9(17)5-11(4-8)19-14(21)7-20-15(22)12-2-1-10(18)6-13(12)23-20/h1-6H,7H2,(H,19,21)/f/h19H
InChI_3D	1S/C15H9Cl2FN2O2S/c16-8-3-9(17)5-11(4-8)19-14(21)7-20-15(22)12-2-1-10(18)6-13(12)23-20/h1-6H,7H2,(H,19,21)
AuxInfo	1/1/N:2,1,6,3,4,5,15,11,12,9,8,7,10,14,13,22,23,20,17,16,19,18,21/E:(4,5)(8,9)(16,17)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNOOFSClClHHHHHHHHH/rB:d1;;;;;s1;d3s4;s2d5;s5d7;s3d6;d4s6;s7;;s14;s13s15;s8s14;d13;d14;s9;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s17;/rC:.868,-.4979,0;;7.2871,.5031,0;7.2896,2.2383,0;.868,1.5137,0;8.7909,1.3687,0;1.736,-.0013,0;6.7857,1.3684,0;0,1.0058,0;1.736,1.0058,0;8.2871,.4988,0;8.2947,2.2428,0;2.6938,-.3126,0;5.2858,.5023,0;4.2858,.5023,0;3.2858,.5022,0;5.7857,1.3684,0;3.0028,-1.2637,0;5.7859,-.3637,0;-.8675,1.5033,0;2.6938,1.3168,0;8.7846,-.3686,0;8.7959,3.1081,0;.8677,-.9979,0;-.4327,-.2506,0;7.0365,.0705,0;7.0389,2.6709,0;.868,2.0137,0;9.2909,1.3665,0;4.2858,.0023,0;4.2858,1.0023,0;5.5357,1.8014,0;
Duplicates	CHEMBL5198897
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198897.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198897.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198897.sdf