CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105419 (5624)

Formula C₁₃H₉ClN₂O₂S

MW 292.74

InChIKey HLVYVGQUPBKROV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.1092

PSA 72.36

MR 76.719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.19164

PM7_Total_Energy_ev -3123.68385

PM7_Electronic_Energy_ev -19368.17546

PM7_Dipole_Debye 2.67056

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -1.487

PM7_COSMO_Area_square_ang 281.79

PM7_COSMO_Volue_cubic_ang 304.41

PM7_Electron_Affinity_ev 1.487

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.008

PM7_Global_Hardness_ev 3.504

PM7_Global_Softness_ev 0.2853881278538813

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -0.876

PM7_Electrophilicity_ev 3.5545206906392695

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

SMILES c1cc(ccc1n2c(=O)c3ccnc(c3s2)Cl)OC

Canonical_SMILES COc1ccc(cc1)n1sc2c(c1=O)ccnc2Cl

InChI 1/C13H9ClN2O2S/c1-18-9-4-2-8(3-5-9)16-13(17)10-6-7-15-12(14)11(10)19-16/h2-7H,1H3

InChI_3D 1S/C13H9ClN2O2S/c1-18-9-4-2-8(3-5-9)16-13(17)10-6-7-15-12(14)11(10)19-16/h2-7H,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,6,8,9,7,10,11,12,19,14,15,16,17,18/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCCNNOOSClHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s10;s7;;s6d11;s8s12;d12;s9s13;s10s15;s11;s1;s2;s3;s4;s5;s6;s13;s13;s13;/rC:4.7834,-.3651,0;4.7832,1.3699,0;5.7886,-.3651,0;5.7884,1.3699,0;.868,-.4978,0;;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;7.7963,-.3635,0;0,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2962,.5025,0;2.6938,1.3169,0;.868,2.5138,0;4.5327,-.7978,0;4.5326,1.8025,0;6.0373,-.7988,0;6.0371,1.8037,0;.8677,-.9978,0;-.4327,-.2506,0;8.2292,-.1134,0;7.3633,-.6135,0;8.0463,-.7965,0;

Duplicates CHEMBL105419

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105419.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105419.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105419.sdf

Formula	C₁₃H₉ClN₂O₂S
MW	292.74
InChIKey	HLVYVGQUPBKROV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.1092
PSA	72.36
MR	76.719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.19164
PM7_Total_Energy_ev	-3123.68385
PM7_Electronic_Energy_ev	-19368.17546
PM7_Dipole_Debye	2.67056
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-1.487
PM7_COSMO_Area_square_ang	281.79
PM7_COSMO_Volue_cubic_ang	304.41
PM7_Electron_Affinity_ev	1.487
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.008
PM7_Global_Hardness_ev	3.504
PM7_Global_Softness_ev	0.2853881278538813
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-0.876
PM7_Electrophilicity_ev	3.5545206906392695
OPENEYE_Name	7-chloro-2-(4-methoxyphenyl)isothiazolo[5,4-c]pyridin-3-one
SMILES	c1cc(ccc1n2c(=O)c3ccnc(c3s2)Cl)OC
Canonical_SMILES	COc1ccc(cc1)n1sc2c(c1=O)ccnc2Cl
InChI	1/C13H9ClN2O2S/c1-18-9-4-2-8(3-5-9)16-13(17)10-6-7-15-12(14)11(10)19-16/h2-7H,1H3
InChI_3D	1S/C13H9ClN2O2S/c1-18-9-4-2-8(3-5-9)16-13(17)10-6-7-15-12(14)11(10)19-16/h2-7H,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,6,8,9,7,10,11,12,19,14,15,16,17,18/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCCNNOOSClHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s10;s7;;s6d11;s8s12;d12;s9s13;s10s15;s11;s1;s2;s3;s4;s5;s6;s13;s13;s13;/rC:4.7834,-.3651,0;4.7832,1.3699,0;5.7886,-.3651,0;5.7884,1.3699,0;.868,-.4978,0;;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;7.7963,-.3635,0;0,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2962,.5025,0;2.6938,1.3169,0;.868,2.5138,0;4.5327,-.7978,0;4.5326,1.8025,0;6.0373,-.7988,0;6.0371,1.8037,0;.8677,-.9978,0;-.4327,-.2506,0;8.2292,-.1134,0;7.3633,-.6135,0;8.0463,-.7965,0;
Duplicates	CHEMBL105419
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105419.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105419.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105419.sdf