Molecule Type | heteromolecule |
Residue Name (RNME) | FBG |
Formula | C9H6FO4 |
IUPAC InChI Key | HWBALMSPYAUMMB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C9H7FO4/c10-6-1-5-3-13-4-14-8(5)7(2-6)9(11)12/h1-2H,3-4H2,(H,11,12) |
IUPAC Name | 6-fluoro-4H-1,3-benzodioxine-8-carboxylate |
Common Name | |
Canonical SMILES (Daylight) | Fc1cc2COCOc2c(c1)C(=O)[O-] |
Number of atoms | 20 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 15094 |
PDB hetId | FBG |
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 | 11:09:06 (hh:mm:ss) |
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