| Molecule Type | heteromolecule |
| Residue Name (RNME) | DKLL |
| Formula | C13H24N4O5 |
| IUPAC InChI Key | HBPOLIWXHLLTJW-OORONAJNSA-N |
| IUPAC InChI | InChI=1S/C13H24N4O5/c1-6(11(20)14-5)16-13(22)10(8(3)18)17-12(21)7(2)15-9(4)19/h6-8,10,18H,1-5H3,(H,14,20)(H,15,19)(H,16,22)(H,17,21)/t6-,7-,8+,10-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CC(=O)N[C@@H](C)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](C)C(=O)NC |
| Number of atoms | 46 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1206252 |
| 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 | 4:46:03 (hh:mm:ss) |
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