| Molecule Type | heteromolecule |
| Residue Name (RNME) | 9PC |
| Formula | C14H8ClF2N3O2S |
| IUPAC InChI Key | INYJNSBDHOVLAH-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C14H8ClF2N3O2S/c15-6-3-8-14(19-4-6)23-10(20-8)5-22-9-2-1-7(16)11(12(9)17)13(18)21/h1-4H,5H2,(H2,18,21) |
| IUPAC Name | |
| Common Name | 3-[(6-Chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzamide |
| Canonical SMILES (Daylight) | ClC1=CC2=[N]=C(SC2=[N]=C1)COc1ccc(c(c1F)C(=O)N)F |
| Number of atoms | 31 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 13426 |
| ChemSpider ID | 23336439 |
| ChEMBL ID | 511201 |
| PDB hetId | 9PC |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 6 days, 0:43:24 (hh:mm:ss) |
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