Molecule Type | heteromolecule |
Residue Name (RNME) | 8LG5 |
Formula | C14H13N3O5 |
IUPAC InChI Key | IIHBLOCSNFUZHN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H13N3O5/c1-6-3-4-8(7(2)5-6)15-13(21)10(18)9-11(19)16-14(22)17-12(9)20/h3-5,9H,1-2H3,(H,15,21)(H2,16,17,19,20,22) |
IUPAC Name | N-(2,4-dimethylphenyl)-2-oxo-2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetamide |
Common Name | N-(2,4-Dimethylphenyl)-2-oxo-2-(2,4,6-trioxohexahydro-5-pyrimidinyl)acetamide |
Canonical SMILES (Daylight) | O=C1NC(=O)C(C(=O)N1)C(=O)C(=O)Nc1ccc(cc1C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335278 |
ChemSpider ID | 327543 |
ChEMBL ID | 1968851 |
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, 13:07:05 (hh:mm:ss) |
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