| Molecule Type | heteromolecule |
| Residue Name (RNME) | 46MZ |
| Formula | C9H17NO4 |
| IUPAC InChI Key | QTUHDDYMPGCBGP-MRVPVSSYSA-N |
| IUPAC InChI | InChI=1S/C9H18NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3,(H,12,13)/t8-/m1/s1 |
| IUPAC Name | (3R)-3-acetyloxy-4-trimethylazaniumylbutanoate |
| Common Name | O-Acetyl-L-carnitine |
| Canonical SMILES (Daylight) | [O-]C(=O)C[C@H](C[N+](C)(C)C)OC(=O)C |
| Number of atoms | 31 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 189154 |
| ChemSpider ID | 5406074 |
| ChEMBL ID | 1697733 |
| Clinial 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 | 34 days, 22:59:59 (hh:mm:ss) |
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