Molecule Type | heteromolecule |
Residue Name (RNME) | 02M8 |
Formula | C17H19NO5S |
IUPAC InChI Key | YARAJXIRAVZFFH-PRSJPOKTSA-N |
IUPAC InChI | InChI=1S/C17H19NO5S/c1-3-22-16(20)12-10-24-15(18-12)13(17(21)23-4-2)14(19)11-8-6-5-7-9-11/h5-9,12,18H,3-4,10H2,1-2H3/b15-13+/t12-/m0/s1 |
IUPAC Name | ethyl (2E,4R)-2-(1-ethoxy-1,3-dioxo-3-phenylpropan-2-ylidene)-1,3-thiazolidine-4-carboxylate |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)/C(=C\1/SC[C@H](N1)C(=O)OCC)/C(=O)c1ccccc1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741573 |
ChEMBL ID | 1976619 |
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 | 1:41:45 (hh:mm:ss) |
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