CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105418 (5623)

Formula C₁₃H₆ClF₃N₂OS

MW 330.72

InChIKey LMYACGQTKIRFQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 4.1194

PSA 63.13

MR 75.229

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.86596

PM7_Total_Energy_ev -4185.92777

PM7_Electronic_Energy_ev -23827.079

PM7_Dipole_Debye 2.3387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -1.82

PM7_COSMO_Area_square_ang 291.73

PM7_COSMO_Volue_cubic_ang 320.2

PM7_Electron_Affinity_ev 1.82

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 7.258

PM7_Global_Hardness_ev 3.629

PM7_Global_Softness_ev 0.27555800496004407

PM7_Chemical_Potential_ev -5.449

PM7_Electronigativity_ev 5.449

PM7_Back_Donation_Energy_ev -0.90725

PM7_Electrophilicity_ev 4.090879167814825

OPENEYE_Name 7-chloro-2-[4-(trifluoromethyl)phenyl]isothiazolo[5,4-c]pyridin-3-one

SMILES c1cc(ccc1C(F)(F)F)n2c(=O)c3ccnc(c3s2)Cl

Canonical_SMILES Clc1nccc2c1sn(c2=O)c1ccc(cc1)C(F)(F)F

InChI 1/C13H6ClF3N2OS/c14-11-10-9(5-6-18-11)12(20)19(21-10)8-3-1-7(2-4-8)13(15,16)17/h1-6H

InChI_3D 1S/C13H6ClF3N2OS/c14-11-10-9(5-6-18-11)12(20)19(21-10)8-3-1-7(2-4-8)13(15,16)17/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,7,10,11,12,13,21,17,18,19,14,15,16,20/E:(1,2)(3,4)(15,16,17)/rA:27nCCCCCCCCCCCCCNNOFFFSClHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s10;s7;s8;s6d11;s9s12;d12;s13;s13;s13;s10s15;s11;s1;s2;s3;s4;s5;s6;/rC:5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;.868,-.4978,0;;1.736,-.0012,0;6.2962,.5025,0;4.2858,.5024,0;1.736,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;7.2962,.5025,0;0,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2961,1.5025,0;7.2963,-.4975,0;8.2962,.5026,0;2.6938,1.3169,0;.868,2.5138,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;.8677,-.9978,0;-.4327,-.2506,0;

Duplicates CHEMBL105418

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105418.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105418.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105418.sdf

Formula	C₁₃H₆ClF₃N₂OS
MW	330.72
InChIKey	LMYACGQTKIRFQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	4.1194
PSA	63.13
MR	75.229
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.86596
PM7_Total_Energy_ev	-4185.92777
PM7_Electronic_Energy_ev	-23827.079
PM7_Dipole_Debye	2.3387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-1.82
PM7_COSMO_Area_square_ang	291.73
PM7_COSMO_Volue_cubic_ang	320.2
PM7_Electron_Affinity_ev	1.82
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	7.258
PM7_Global_Hardness_ev	3.629
PM7_Global_Softness_ev	0.27555800496004407
PM7_Chemical_Potential_ev	-5.449
PM7_Electronigativity_ev	5.449
PM7_Back_Donation_Energy_ev	-0.90725
PM7_Electrophilicity_ev	4.090879167814825
OPENEYE_Name	7-chloro-2-[4-(trifluoromethyl)phenyl]isothiazolo[5,4-c]pyridin-3-one
SMILES	c1cc(ccc1C(F)(F)F)n2c(=O)c3ccnc(c3s2)Cl
Canonical_SMILES	Clc1nccc2c1sn(c2=O)c1ccc(cc1)C(F)(F)F
InChI	1/C13H6ClF3N2OS/c14-11-10-9(5-6-18-11)12(20)19(21-10)8-3-1-7(2-4-8)13(15,16)17/h1-6H
InChI_3D	1S/C13H6ClF3N2OS/c14-11-10-9(5-6-18-11)12(20)19(21-10)8-3-1-7(2-4-8)13(15,16)17/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,7,10,11,12,13,21,17,18,19,14,15,16,20/E:(1,2)(3,4)(15,16,17)/rA:27nCCCCCCCCCCCCCNNOFFFSClHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s10;s7;s8;s6d11;s9s12;d12;s13;s13;s13;s10s15;s11;s1;s2;s3;s4;s5;s6;/rC:5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;.868,-.4978,0;;1.736,-.0012,0;6.2962,.5025,0;4.2858,.5024,0;1.736,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;7.2962,.5025,0;0,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2961,1.5025,0;7.2963,-.4975,0;8.2962,.5026,0;2.6938,1.3169,0;.868,2.5138,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;.8677,-.9978,0;-.4327,-.2506,0;
Duplicates	CHEMBL105418
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105418.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105418.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105418.sdf