| Molecule Type | heteromolecule |
| Residue Name (RNME) | TT01 |
| Formula | C15H21NO3 |
| IUPAC InChI Key | LZMGEXMEKUWNQA-CYBMUJFWSA-N |
| IUPAC InChI | InChI=1S/C15H21NO3/c17-13(6-9-16-7-2-1-3-8-16)12-4-5-14-15(10-12)19-11-18-14/h4-5,10,13,17H,1-3,6-9,11H2/t13-/m1/s1 |
| IUPAC Name | (1R)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropan-1-ol |
| Common Name | (1R)-1-(1,3-Benzodioxol-5-yl)-3-(1-piperidinyl)-1-propanol |
| Canonical SMILES (Daylight) | O[C@@H](c1ccc2c(c1)OCO2)CCN1CCCCC1 |
| Number of atoms | 40 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 36024 |
| ChemSpider ID | 802918 |
| 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, 4:15:13 (hh:mm:ss) |
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