CHEMBL100470 (488) |
Formula | C14H12N2OS |
MW | 256.32 |
InChIKey | SXNBHGOEGOFSDJ-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 30 |
Number_Heavy_Atoms | 18 |
Number_Rings | 3 |
Number_Bonds | 32 |
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 | 3.5 |
logP | 3.064 |
PSA | 63.13 |
MR | 75.149 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 25.6078 |
PM7_Total_Energy_ev | -2725.66734 |
PM7_Electronic_Energy_ev | -18207.1852 |
PM7_Dipole_Debye | 1.24931 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.537 |
PM7_LUMO_Energy_ev | -1.016 |
PM7_COSMO_Area_square_ang | 263.23 |
PM7_COSMO_Volue_cubic_ang | 296.44 |
PM7_Electron_Affinity_ev | 1.016 |
PM7_Ionization_Energy_ev | 8.537 |
PM7_Energy_Gap_ev | 7.521 |
PM7_Global_Hardness_ev | 3.7605 |
PM7_Global_Softness_ev | 0.26592208482914503 |
PM7_Chemical_Potential_ev | -4.7765 |
PM7_Electronigativity_ev | 4.7765 |
PM7_Back_Donation_Energy_ev | -0.940125 |
PM7_Electrophilicity_ev | 3.033499833798697 |
OPENEYE_Name | 2-(2,6-dimethylphenyl)isothiazolo[5,4-b]pyridin-3-one |
SMILES | c1cc(c(c(c1)C)n2c(=O)c3cccnc3s2)C |
Canonical_SMILES | Cc1cccc(c1n1sc2c(c1=O)cccn2)C |
InChI | 1/C14H12N2OS/c1-9-5-3-6-10(2)12(9)16-14(17)11-7-4-8-15-13(11)18-16/h3-8H,1-2H3 |
InChI_3D | 1S/C14H12N2OS/c1-9-5-3-6-10(2)12(9)16-14(17)11-7-4-8-15-13(11)18-16/h3-8H,1-2H3 |
AuxInfo | 1/0/N:13,14,1,2,4,5,3,6,8,9,7,10,11,12,15,16,17,18/E:(1,2)(5,6)(9,10)/rA:30nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d8s9;d7;s7;s8;s9;d6s11;s10s12;d12;s11s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:6.2962,.5025,0;;.868,-.4978,0;5.7986,1.3699,0;5.7988,-.3651,0;0,1.0058,0;1.736,-.0012,0;4.7934,1.3699,0;4.7936,-.3651,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;4.296,2.2374,0;4.2962,-1.2326,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.7962,.5025,0;-.4327,-.2506,0;.8677,-.9978,0;6.0493,1.8026,0;6.0494,-.7977,0;-.4337,1.2545,0;3.8622,1.9886,0;4.7297,2.4861,0;4.0472,2.6711,0;3.8624,-.9839,0;4.7299,-1.4813,0;4.0475,-1.6664,0; |
Duplicates | CHEMBL100470 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100470.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100470.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100470.sdf |