| Molecule Type | heteromolecule |
| Residue Name (RNME) | 8DYV |
| Formula | C24H38N9O10 |
| IUPAC InChI Key | MBTUQOKOGAWYAG-TUUVXOQKSA-N |
| IUPAC InChI | InChI=1S/C24H41N9O10/c1-12(21(41)31-16(11-34)20(25)40)28-23(43)14(5-4-8-26-17(36)6-7-24(3)32-33-24)30-18(37)10-27-22(42)15(9-19(38)39)29-13(2)35/h12,14-16,32-34H,4-11H2,1-3H3,(H2,25,40)(H,26,36)(H,27,42)(H,28,43)(H,29,35)(H,30,37)(H,31,41)(H,38,39)/t12-,14-,15-,16-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C)CC(=O)O)CCCNC(=O)CCC1(C)NN1)C |
| Number of atoms | 81 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 701653 |
| 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 | 0:06:05 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
