Molecule Type | heteromolecule |
Residue Name (RNME) | 0V0F |
Formula | C11H16N3O3S |
IUPAC InChI Key | JQONEOHVRGLAAL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H17N3O3S/c1-11(2,3)13-8(16)6-18-10-12-7(15)5-9(17)14(10)4/h5-6H2,1-4H3,(H,13,16) |
IUPAC Name | |
Common Name | 2-[(1-Methyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]-N-(2-methyl-2-propanyl)acetamide |
Canonical SMILES (Daylight) | O=C(NC(C)(C)C)CSC1=[N]=[C](=O)CC(=O)N1C |
Number of atoms | 34 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 320174 |
ChemSpider ID | 30712038 |
ChEMBL ID | 1300479 |
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 | 6:40:03 (hh:mm:ss) |
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