CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102387 (2536)

Formula C₁₃H₁₀N₂O₂S

MW 258.29

InChIKey PJPDVAXQZXLJFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

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 2.76

logP 2.4558

PSA 72.36

MR 71.709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.37475

PM7_Total_Energy_ev -2870.4377

PM7_Electronic_Energy_ev -17877.23861

PM7_Dipole_Debye 2.33754

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 262.9

PM7_COSMO_Volue_cubic_ang 284.04

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 3.2448563671927695

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

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

Canonical_SMILES COc1cccc(c1)n1sc2c(c1=O)cccn2

InChI 1/C13H10N2O2S/c1-17-10-5-2-4-9(8-10)15-13(16)11-6-3-7-14-12(11)18-15/h2-8H,1H3

InChI_3D 1S/C13H10N2O2S/c1-17-10-5-2-4-9(8-10)15-13(16)11-6-3-7-14-12(11)18-15/h2-8H,1H3

AuxInfo 1/0/N:13,1,2,4,5,3,7,6,9,10,8,11,12,14,15,16,17,18/rA:28nCCCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;;d7s11;s9s12;d12;s10s13;s11s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;/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;7.2962,-1.2356,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;6.2962,-1.2371,0;2.6938,1.3169,0;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;7.2954,-.7356,0;7.2969,-1.7356,0;7.7962,-1.2348,0;

Duplicates CHEMBL102387

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102387.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102387.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102387.sdf

Formula	C₁₃H₁₀N₂O₂S
MW	258.29
InChIKey	PJPDVAXQZXLJFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
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	2.76
logP	2.4558
PSA	72.36
MR	71.709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.37475
PM7_Total_Energy_ev	-2870.4377
PM7_Electronic_Energy_ev	-17877.23861
PM7_Dipole_Debye	2.33754
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	262.9
PM7_COSMO_Volue_cubic_ang	284.04
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	3.2448563671927695
OPENEYE_Name	2-(3-methoxyphenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc(cc(c1)OC)n2c(=O)c3cccnc3s2
Canonical_SMILES	COc1cccc(c1)n1sc2c(c1=O)cccn2
InChI	1/C13H10N2O2S/c1-17-10-5-2-4-9(8-10)15-13(16)11-6-3-7-14-12(11)18-15/h2-8H,1H3
InChI_3D	1S/C13H10N2O2S/c1-17-10-5-2-4-9(8-10)15-13(16)11-6-3-7-14-12(11)18-15/h2-8H,1H3
AuxInfo	1/0/N:13,1,2,4,5,3,7,6,9,10,8,11,12,14,15,16,17,18/rA:28nCCCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;;d7s11;s9s12;d12;s10s13;s11s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;/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;7.2962,-1.2356,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;6.2962,-1.2371,0;2.6938,1.3169,0;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;7.2954,-.7356,0;7.2969,-1.7356,0;7.7962,-1.2348,0;
Duplicates	CHEMBL102387
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102387.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102387.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102387.sdf