Molecule Type | heteromolecule |
Residue Name (RNME) | 83FR |
Formula | C17H20N2O5 |
IUPAC InChI Key | JRZYDSARXPRVQB-FPMFFAJLSA-N |
IUPAC InChI | InChI=1S/C17H20N2O5/c1-11-14-13(19(15(11)20)17(22)23-2)8-9-18(14)16(21)24-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-,14+/m0/s1 |
IUPAC Name | O4-methyl O1-(phenylmethyl) (3aS,6S,6aR)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)N1[C@H]2CCN([C@@H]2[C@@H](C1=O)C)C(=O)OCc1ccccc1 |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769297 |
ChEMBL ID | 298170 |
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 | 2:44:43 (hh:mm:ss) |
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