CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105757 (5982)

Formula C₁₂H₈N₂OS

MW 228.27

InChIKey LXBPEOJOXMMCET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

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 2.45

logP 2.4472

PSA 63.13

MR 65.217

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.38411

PM7_Total_Energy_ev -2425.39239

PM7_Electronic_Energy_ev -14317.43047

PM7_Dipole_Debye 1.99478

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 235.05

PM7_COSMO_Volue_cubic_ang 249.97

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 3.348137404580153

OPENEYE_Name 2-phenylisothiazolo[5,4-c]pyridin-3-one

SMILES c1ccc(cc1)n2c(=O)c3ccncc3s2

Canonical_SMILES O=c1c2ccncc2sn1c1ccccc1

InChI 1/C12H8N2OS/c15-12-10-6-7-13-8-11(10)16-14(12)9-4-2-1-3-5-9/h1-8H

InChI_3D 1S/C12H8N2OS/c15-12-10-6-7-13-8-11(10)16-14(12)9-4-2-1-3-5-9/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,9,11,12,13,14,15,16/E:(2,3)(4,5)/rA:24nCCCCCCCCCCCCNNOSHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s6;d4s5;s8d9;s9;s7d8;s10s12;d12;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;0,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;

Duplicates CHEMBL105757

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105757.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105757.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105757.sdf

Formula	C₁₂H₈N₂OS
MW	228.27
InChIKey	LXBPEOJOXMMCET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
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	2.45
logP	2.4472
PSA	63.13
MR	65.217
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.38411
PM7_Total_Energy_ev	-2425.39239
PM7_Electronic_Energy_ev	-14317.43047
PM7_Dipole_Debye	1.99478
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	235.05
PM7_COSMO_Volue_cubic_ang	249.97
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	3.348137404580153
OPENEYE_Name	2-phenylisothiazolo[5,4-c]pyridin-3-one
SMILES	c1ccc(cc1)n2c(=O)c3ccncc3s2
Canonical_SMILES	O=c1c2ccncc2sn1c1ccccc1
InChI	1/C12H8N2OS/c15-12-10-6-7-13-8-11(10)16-14(12)9-4-2-1-3-5-9/h1-8H
InChI_3D	1S/C12H8N2OS/c15-12-10-6-7-13-8-11(10)16-14(12)9-4-2-1-3-5-9/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,9,11,12,13,14,15,16/E:(2,3)(4,5)/rA:24nCCCCCCCCCCCCNNOSHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s6;d4s5;s8d9;s9;s7d8;s10s12;d12;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;0,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;
Duplicates	CHEMBL105757
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105757.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105757.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105757.sdf