Molecule Type | heteromolecule |
Residue Name (RNME) | NZLQ |
Formula | C14H16N2O2 |
IUPAC InChI Key | QZBUWPVZSXDWSB-NWDGAFQWSA-N |
IUPAC InChI | InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12+/m0/s1 |
IUPAC Name | (3S,8aR)-3-(phenylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione |
Common Name | (3S,8aR)-3-Benzylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
Canonical SMILES (Daylight) | O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CCC2 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274438 |
ChemSpider ID | 5360344 |
ChEMBL ID | 453184 |
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, 8:07:11 (hh:mm:ss) |
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