| Molecule Type | heteromolecule |
| Residue Name (RNME) | BE2B |
| Formula | C14H22N4O2 |
| IUPAC InChI Key | XJOHTHLKVMRWJR-AWEZNQCLSA-N |
| IUPAC InChI | InChI=1S/C14H22N4O2/c1-10-8-11(2)16-13(15-10)18-6-7-20-14(3,9-18)12(19)17(4)5/h8H,6-7,9H2,1-5H3/t14-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CN(C(=O)[C@@]1(C)OCCN(C1)[C]1=[N]=C(C)C=[C](=[N]=1)C)C |
| Number of atoms | 42 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1633453 |
| ChEMBL ID | 3448677 |
| 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 | 3:15:56 (hh:mm:ss) |
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