| Molecule Type | heteromolecule |
| Residue Name (RNME) | QLMA |
| Formula | C19H23NO5 |
| IUPAC InChI Key | GYSZUJHYXCZAKI-AWEZNQCLSA-N |
| IUPAC InChI | InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3/t14-/m0/s1 |
| IUPAC Name | |
| Common Name | N-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-ylmethyl]-2-(2,6-dimethoxyphenoxy)ethanamine |
| Canonical SMILES (Daylight) | COc1cccc(c1OCCNC[C@H]1COc2c(O1)cccc2)OC |
| Number of atoms | 48 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 29892 |
| ChemSpider ID | 25045457 |
| ChEMBL ID | 1182155 |
| 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, 6:22:18 (hh:mm:ss) |
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