| Molecule Type | heteromolecule |
| Residue Name (RNME) | WVM2 |
| Formula | C14H24N4O6 |
| IUPAC InChI Key | YVWAADJXUPAWMQ-NRPADANISA-N |
| IUPAC InChI | InChI=1S/C14H24N4O6/c1-7(12(22)15-4)17-14(24)10(5-6-11(20)21)18-13(23)8(2)16-9(3)19/h7-8,10H,5-6H2,1-4H3,(H,15,22)(H,16,19)(H,17,24)(H,18,23)(H,20,21)/t7-,8-,10-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC)CCC(=O)O)C |
| Number of atoms | 48 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1206255 |
| 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 | 5:58:44 (hh:mm:ss) |
The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) > | Compare |
|---|---|---|---|---|---|---|---|
| 307276 | C14H24N4O6 | - | 48 | 0 | ATB | 0.000 | Compare with |
| 1206255 | C14H24N4O6 | - | 48 | 0 | ATB | 16.025 | Compare with |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
