CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102489 (2636)

Formula C₁₂H₇ClN₂OS

MW 262.71

InChIKey DGIRXCPKCJWHND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 26

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 3.52

logP 3.1006

PSA 63.13

MR 70.227

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.0513

PM7_Total_Energy_ev -2678.96208

PM7_Electronic_Energy_ev -16182.15475

PM7_Dipole_Debye 1.84864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 249.81

PM7_COSMO_Volue_cubic_ang 273.99

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 3.2752344504021447

OPENEYE_Name 2-(2-chlorophenyl)isothiazolo[5,4-b]pyridin-3-one

SMILES c1ccc(c(c1)n2c(=O)c3cccnc3s2)Cl

Canonical_SMILES Clc1ccccc1n1sc2c(c1=O)cccn2

InChI 1/C12H7ClN2OS/c13-9-5-1-2-6-10(9)15-12(16)8-4-3-7-14-11(8)17-15/h1-7H

InChI_3D 1S/C12H7ClN2OS/c13-9-5-1-2-6-10(9)15-12(16)8-4-3-7-14-11(8)17-15/h1-7H

AuxInfo 1/0/N:2,1,3,4,6,5,7,8,10,9,11,12,17,13,14,15,16/rA:24nCCCCCCCCCCCCNNOSClHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d8;s8;d7s11;s9s12;d12;s11s14;s10;s1;s2;s3;s4;s5;s6;s7;/rC:5.7858,1.3745,0;6.2909,.5114,0;;.868,-.4978,0;4.7858,1.3744,0;5.791,-.3606,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;4.7859,-.3696,0;1.736,1.0058,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2885,-1.2371,0;6.0345,1.8083,0;6.7909,.5137,0;-.4327,-.2506,0;.8677,-.9978,0;4.5351,1.807,0;6.0435,-.7921,0;-.4337,1.2545,0;

Duplicates CHEMBL102489

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102489.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102489.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102489.sdf

Formula	C₁₂H₇ClN₂OS
MW	262.71
InChIKey	DGIRXCPKCJWHND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	26
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	3.52
logP	3.1006
PSA	63.13
MR	70.227
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.0513
PM7_Total_Energy_ev	-2678.96208
PM7_Electronic_Energy_ev	-16182.15475
PM7_Dipole_Debye	1.84864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	249.81
PM7_COSMO_Volue_cubic_ang	273.99
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	3.2752344504021447
OPENEYE_Name	2-(2-chlorophenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1ccc(c(c1)n2c(=O)c3cccnc3s2)Cl
Canonical_SMILES	Clc1ccccc1n1sc2c(c1=O)cccn2
InChI	1/C12H7ClN2OS/c13-9-5-1-2-6-10(9)15-12(16)8-4-3-7-14-11(8)17-15/h1-7H
InChI_3D	1S/C12H7ClN2OS/c13-9-5-1-2-6-10(9)15-12(16)8-4-3-7-14-11(8)17-15/h1-7H
AuxInfo	1/0/N:2,1,3,4,6,5,7,8,10,9,11,12,17,13,14,15,16/rA:24nCCCCCCCCCCCCNNOSClHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d8;s8;d7s11;s9s12;d12;s11s14;s10;s1;s2;s3;s4;s5;s6;s7;/rC:5.7858,1.3745,0;6.2909,.5114,0;;.868,-.4978,0;4.7858,1.3744,0;5.791,-.3606,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;4.7859,-.3696,0;1.736,1.0058,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2885,-1.2371,0;6.0345,1.8083,0;6.7909,.5137,0;-.4327,-.2506,0;.8677,-.9978,0;4.5351,1.807,0;6.0435,-.7921,0;-.4337,1.2545,0;
Duplicates	CHEMBL102489
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102489.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102489.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102489.sdf