| Molecule Type | heteromolecule |
| Residue Name (RNME) | GLI9 |
| Formula | C13H12FN3OS |
| IUPAC InChI Key | GLLRRKNBKAHCOJ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C13H12FN3OS/c1-8(18)15-13-11-6-19-7-12(11)16-17(13)10-4-2-9(14)3-5-10/h2-5H,6-7H2,1H3,(H,15,18) |
| IUPAC Name | N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]acetamide |
| Common Name | N-[2-(4-Fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]acetamide |
| Canonical SMILES (Daylight) | CC(=O)Nc1n(nc2c1CSC2)c1ccc(cc1)F |
| Number of atoms | 31 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 185933 |
| ChemSpider ID | 3539855 |
| ChEMBL ID | 1421909 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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