| Molecule Type | heteromolecule |
| Residue Name (RNME) | RRQX |
| Formula | C9H20NO2 |
| IUPAC InChI Key | YTZFZACICTVPJG-CIUDSAMLSA-N |
| IUPAC InChI | InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/t7-,8-,9-/m0/s1 |
| IUPAC Name | [(2S,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C |
| Number of atoms | 32 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 201103 |
| ChEMBL ID | 105471 |
| Clinical Phase (ChEMBL) | 4 |
| 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 | 7:25:19 (hh:mm:ss) |
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