| Molecule Type | heteromolecule |
| Residue Name (RNME) | 3JUK |
| Formula | C15H22N3O |
| IUPAC InChI Key | GQTGDZBHGKCXPT-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C15H23N3O/c1-2-3-4-5-6-7-8-9-11-14(19)18-15-16-12-10-13-17-15/h2,10,12-13H,1,3-9,11H2,(H,16,18,19) |
| IUPAC Name | N-pyrimidin-2-ylundec-10-enamide |
| Common Name | |
| Canonical SMILES (Daylight) | C=CCCCCCCCCC(=O)N[C]1=NC=CC=[N]=1 |
| Number of atoms | 41 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1572499 |
| ChEMBL ID | 1308113 |
| 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 | 1:02:40 (hh:mm:ss) |
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