CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106835 (7251)

Formula C₁₂H₇ClN₂OS

MW 262.71

InChIKey ZZFLQNSERNQTDI-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 34.17579

PM7_Total_Energy_ev -2679.02154

PM7_Electronic_Energy_ev -15851.61409

PM7_Dipole_Debye 2.90425

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 254.77

PM7_COSMO_Volue_cubic_ang 272.53

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 3.4421078326180257

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

SMILES c1cc(cc(c1)Cl)n2c(=O)c3cccnc3s2

Canonical_SMILES Clc1cccc(c1)n1sc2c(c1=O)cccn2

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

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

AuxInfo 1/0/N:1,2,5,4,3,7,6,10,9,8,11,12,17,13,14,15,16/rA:24nCCCCCCCCCCCCNNOSClHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;d7s11;s9s12;d12;s11s14;s10;s1;s2;s3;s4;s5;s6;s7;/rC:5.787,1.3721,0;;.868,-.4978,0;4.787,1.3677,0;6.291,.5024,0;4.7897,-.3674,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7948,-.3718,0;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;6.2962,-1.2371,0;6.0358,1.8059,0;-.4327,-.2506,0;.8677,-.9978,0;4.5364,1.8003,0;6.791,.5046,0;4.5391,-.8001,0;-.4337,1.2545,0;

Duplicates CHEMBL106835

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106835.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106835.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106835.sdf

Formula	C₁₂H₇ClN₂OS
MW	262.71
InChIKey	ZZFLQNSERNQTDI-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	34.17579
PM7_Total_Energy_ev	-2679.02154
PM7_Electronic_Energy_ev	-15851.61409
PM7_Dipole_Debye	2.90425
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	254.77
PM7_COSMO_Volue_cubic_ang	272.53
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	3.4421078326180257
OPENEYE_Name	2-(3-chlorophenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc(cc(c1)Cl)n2c(=O)c3cccnc3s2
Canonical_SMILES	Clc1cccc(c1)n1sc2c(c1=O)cccn2
InChI	1/C12H7ClN2OS/c13-8-3-1-4-9(7-8)15-12(16)10-5-2-6-14-11(10)17-15/h1-7H
InChI_3D	1S/C12H7ClN2OS/c13-8-3-1-4-9(7-8)15-12(16)10-5-2-6-14-11(10)17-15/h1-7H
AuxInfo	1/0/N:1,2,5,4,3,7,6,10,9,8,11,12,17,13,14,15,16/rA:24nCCCCCCCCCCCCNNOSClHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;d7s11;s9s12;d12;s11s14;s10;s1;s2;s3;s4;s5;s6;s7;/rC:5.787,1.3721,0;;.868,-.4978,0;4.787,1.3677,0;6.291,.5024,0;4.7897,-.3674,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7948,-.3718,0;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;6.2962,-1.2371,0;6.0358,1.8059,0;-.4327,-.2506,0;.8677,-.9978,0;4.5364,1.8003,0;6.791,.5046,0;4.5391,-.8001,0;-.4337,1.2545,0;
Duplicates	CHEMBL106835
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106835.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106835.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106835.sdf