| Molecule Type | heteromolecule |
| Residue Name (RNME) | 2UKU |
| Formula | C11H16N4O |
| IUPAC InChI Key | VMBWLKKXAXBYPC-SECBINFHSA-N |
| IUPAC InChI | InChI=1S/C11H17N4O/c1-3-9-10(16)12-6-7-15(9)11-13-5-4-8(2)14-11/h5,9H,3-4,6-7H2,1-2H3,(H,12,16)/t9-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CC[C@@H]1C(=O)NCCN1[C]1=[N]=[CH]=CC(=[N]=1)C |
| Number of atoms | 32 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 226997 |
| ChEMBL ID | 3465505 |
| 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 | 1 day, 3:36:56 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
