| Molecule Type | heteromolecule |
| Residue Name (RNME) | YH98 |
| Formula | C13H16F2N2O2 |
| IUPAC InChI Key | YDUZALJEWZVCPO-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C13H16F2N2O2/c1-19-11-5-3-2-4-10(11)16-6-8-17(9-7-16)13(18)12(14)15/h2-5,12H,6-9H2,1H3 |
| IUPAC Name | 2,2-difluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone |
| Common Name | 2,2-Difluoro-1-[4-(2-methoxyphenyl)-1-piperazinyl]ethanone |
| Canonical SMILES (Daylight) | C(F)(F)C(=O)N1CCN(CC1)c1c(cccc1)OC |
| Number of atoms | 35 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 333968 |
| ChemSpider ID | 1731626 |
| ChEMBL ID | 1891278 |
| 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 | 1 day, 8:55:10 (hh:mm:ss) |
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