CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105959 (6231)

Formula C₁₄H₁₀N₂O₃S

MW 286.3

InChIKey FHGBBPCSVBYELO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.2338

PSA 89.43

MR 76.4965

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.24464

PM7_Total_Energy_ev -3288.88716

PM7_Electronic_Energy_ev -20580.60683

PM7_Dipole_Debye 3.1552

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -1.372

PM7_COSMO_Area_square_ang 287.97

PM7_COSMO_Volue_cubic_ang 308.68

PM7_Electron_Affinity_ev 1.372

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 3.4891141238771954

OPENEYE_Name methyl 4-(3-oxoisothiazolo[5,4-b]pyridin-2-yl)benzoate

SMILES c1cc2c(nc1)sn(c2=O)c3ccc(cc3)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)n1sc2c(c1=O)cccn2

InChI 1/C14H10N2O3S/c1-19-14(18)9-4-6-10(7-5-9)16-13(17)11-3-2-8-15-12(11)20-16/h2-8H,1H3

InChI_3D 1S/C14H10N2O3S/c1-19-14(18)9-4-6-10(7-5-9)16-13(17)11-3-2-8-15-12(11)20-16/h2-8H,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,6,7,9,10,8,11,12,13,15,16,17,18,19,20/E:(4,5)(6,7)/rA:30nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;s9;;d7s11;s10s12;d12;d13;s13s14;s11s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;/rC:;.868,-.4978,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;0,1.0058,0;1.736,-.0012,0;6.2962,.5025,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;7.2962,.5025,0;8.7961,1.3686,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;7.7963,-.3635,0;7.7961,1.3686,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4337,1.2545,0;8.7961,1.8686,0;8.7962,.8686,0;9.2961,1.3687,0;

Duplicates CHEMBL105959

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105959.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105959.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105959.sdf

Formula	C₁₄H₁₀N₂O₃S
MW	286.3
InChIKey	FHGBBPCSVBYELO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.2338
PSA	89.43
MR	76.4965
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.24464
PM7_Total_Energy_ev	-3288.88716
PM7_Electronic_Energy_ev	-20580.60683
PM7_Dipole_Debye	3.1552
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-1.372
PM7_COSMO_Area_square_ang	287.97
PM7_COSMO_Volue_cubic_ang	308.68
PM7_Electron_Affinity_ev	1.372
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	3.4891141238771954
OPENEYE_Name	methyl 4-(3-oxoisothiazolo[5,4-b]pyridin-2-yl)benzoate
SMILES	c1cc2c(nc1)sn(c2=O)c3ccc(cc3)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)n1sc2c(c1=O)cccn2
InChI	1/C14H10N2O3S/c1-19-14(18)9-4-6-10(7-5-9)16-13(17)11-3-2-8-15-12(11)20-16/h2-8H,1H3
InChI_3D	1S/C14H10N2O3S/c1-19-14(18)9-4-6-10(7-5-9)16-13(17)11-3-2-8-15-12(11)20-16/h2-8H,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,6,7,9,10,8,11,12,13,15,16,17,18,19,20/E:(4,5)(6,7)/rA:30nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;s9;;d7s11;s10s12;d12;d13;s13s14;s11s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;/rC:;.868,-.4978,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;0,1.0058,0;1.736,-.0012,0;6.2962,.5025,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;7.2962,.5025,0;8.7961,1.3686,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;7.7963,-.3635,0;7.7961,1.3686,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4337,1.2545,0;8.7961,1.8686,0;8.7962,.8686,0;9.2961,1.3687,0;
Duplicates	CHEMBL105959
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105959.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105959.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105959.sdf