Molecule Type | heteromolecule |
Residue Name (RNME) | RGKF |
Formula | C9H8O5 |
IUPAC InChI Key | ABFBBSMCBBTEQN-RJRCWXEGSA-N |
IUPAC InChI | InChI=1S/C9H10O5/c10-6(11)8-3-9(8,7(12)13)5-2-1-4(8)14-5/h4-5H,1-3H2,(H,10,11)(H,12,13)/t4-,5+,8+,9- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@]12C[C@]2(C(=O)O)[C@H]2O[C@@H]1CC2 |
Number of atoms | 22 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 33483 |
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 | 8:28:18 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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