Molecule Type | heteromolecule |
Residue Name (RNME) | NNEH |
Formula | C18H17N3O5 |
IUPAC InChI Key | ZNGDWDIOGGXXJA-GOSISDBHSA-N |
IUPAC InChI | InChI=1S/C18H17N3O5/c1-18(11-4-5-14-15(9-11)26-8-7-25-14)16(23)21(17(24)20-18)10-13(22)12-3-2-6-19-12/h2-6,9,19H,7-8,10H2,1H3,(H,20,24)/t18-/m1/s1 |
IUPAC Name | (5R)-5-(2,3-dihydro-1,4-benzodioxin-7-yl)-5-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4-dione |
Common Name | |
Canonical SMILES (Daylight) | O=C1N[C@](C(=O)N1CC(=O)c1ccc[nH]1)(C)c1ccc2c(c1)OCCO2 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1734346 |
ChEMBL ID | 1703305 |
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 | 2:14:24 (hh:mm:ss) |
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