Molecule Type | heteromolecule |
Residue Name (RNME) | VANH |
Formula | C13H13N3O5S |
IUPAC InChI Key | ZWXGVEPRAAYEPQ-VIFPVBQESA-N |
IUPAC InChI | InChI=1S/C13H13N3O5S/c1-20-6-3-4-7(8(5-6)21-2)14-12(19)10(17)9-11(18)16-13(22)15-9/h3-5,9H,1-2H3,(H,14,19)(H2,15,16,18,22)/t9-/m0/s1 |
IUPAC Name | |
Common Name | N-(2,4-Dimethoxyphenyl)-2-oxo-2-(5-oxo-2-thioxo-4-imidazolidinyl)acetamide |
Canonical SMILES (Daylight) | COc1cc(OC)ccc1NC(=O)C(=O)[C@@H]1NC(=S)NC1=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335581 |
ChemSpider ID | 2274690 |
ChEMBL ID | 1977345 |
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, 12:06:00 (hh:mm:ss) |
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