Molecule Type | heteromolecule |
Residue Name (RNME) | BTRV |
Formula | C10H5Br2NO5 |
IUPAC InChI Key | NPKWEBBZHLRTMS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C10H5Br2NO5/c1-3-4-2-5(11)8(14)7(13(16)17)9(4)18-10(15)6(3)12/h2,14H,1H3 |
IUPAC Name | 3,6-dibromo-7-hydroxy-4-methyl-8-nitrochromen-2-one |
Common Name | 3,6-Dibromo-7-hydroxy-4-methyl-8-nitro-2H-chromen-2-one |
Canonical SMILES (Daylight) | Brc1cc2c(c(c1O)[N+](=O)[O-])oc(=O)c(c2C)Br |
Number of atoms | 23 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 60816 |
ChemSpider ID | 23324523 |
ChEMBL ID | 271829 |
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 days, 13:50:53 (hh:mm:ss) |
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