Molecule Type | heteromolecule |
Residue Name (RNME) | F009 |
Formula | C4H2Br2N2O3 |
IUPAC InChI Key | AMATXUCYHHHHHB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C4H2Br2N2O3/c5-4(6)1(9)7-3(11)8-2(4)10/h(H2,7,8,9,10,11) |
IUPAC Name | 5,5-dibromo-1,3-diazinane-2,4,6-trione |
Common Name | 5,5-Dibromo-2,4,6(1H,3H,5H)-pyrimidinetrione |
Canonical SMILES (Daylight) | O=C1NC(=O)NC(=O)C1(Br)Br |
Number of atoms | 13 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 126 |
ChemSpider ID | 85604 |
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 | 1:00:00 (hh:mm:ss) |
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