| Molecule Type | heteromolecule |
| Residue Name (RNME) | NSJ0 |
| Formula | C16H21N3O2 |
| IUPAC InChI Key | LMYOXXNUIJOWKU-NSHDSACASA-N |
| IUPAC InChI | InChI=1S/C16H21N3O2/c1-11-6-7-14-13(10-11)15(19-18-14)16(20)17-8-2-4-12-5-3-9-21-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,17,20)(H,18,19)/t11-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C[C@H]1CCc2c(C1)c([nH]n2)C(=O)NCCCc1ccco1 |
| Number of atoms | 42 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1633470 |
| ChEMBL ID | 3448849 |
| 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 | 1:42:07 (hh:mm:ss) |
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