Molecule Type | heteromolecule |
Residue Name (RNME) | OZYP |
Formula | C5H6N2O2S |
IUPAC InChI Key | DDWXNUFFAFBJDG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C5H6N2O2S/c1-3(8)7-2-4(9)6-5(7)10/h2H2,1H3,(H,6,9,10) |
IUPAC Name | 1-acetyl-2-sulfanylideneimidazolidin-4-one |
Common Name | 1-Acetyl-2-thioxo-4-imidazolidinone |
Canonical SMILES (Daylight) | O=C1NC(=S)N(C1)C(=O)C |
Number of atoms | 16 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 42821 |
ChemSpider ID | 596365 |
ChEMBL ID | 1994284 |
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 | 17 days, 0:57:18 (hh:mm:ss) |
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