Molecule Type | heteromolecule |
Residue Name (RNME) | V82O |
Formula | C12H14N5O2 |
IUPAC InChI Key | GRROJYWXOQEJDF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H15N5O2/c1-8-7-9(2)17(12(19)16-8)6-5-15-11(18)10-13-3-4-14-10/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,18) |
IUPAC Name | |
Common Name | N-[2-(4,6-Dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-1H-imidazole-2-carboxamide |
Canonical SMILES (Daylight) | CC1=CC(=[N]=[C](=O)N1CCNC(=O)c1ncc[nH]1)C |
Number of atoms | 33 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 301266 |
ChemSpider ID | 29462941 |
ChEMBL ID | 3485580 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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