| Molecule Type | heteromolecule |
| Residue Name (RNME) | 0DXZ |
| Formula | C15H21N3O5 |
| IUPAC InChI Key | SCJHONHMTSKYLA-MDZLAQPJSA-N |
| IUPAC InChI | InChI=1S/C15H21N3O5/c16-10(8-9-4-2-1-3-5-9)13(20)14(21)18-11(15(22)23)6-7-12(17)19/h1-5,10-11,13,20H,6-8,16H2,(H2,17,19)(H,18,21)(H,22,23)/t10-,11+,13+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)[C@@H](Cc1ccccc1)N |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1825338 |
| ChEMBL ID | 3251683 |
| 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 | 3:26:05 (hh:mm:ss) |
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