Molecule Type | heteromolecule |
Residue Name (RNME) | AR5V |
Formula | C20H34O21 |
IUPAC InChI Key | XFBLHKUMTYMNEH-BQWZZXIVSA-N |
IUPAC InChI | InChI=1S/C20H34O21/c21-1-5(25)14(31)39-18(7(1)27)36-11-3(23)9(29)20(41-16(11)33)37-12-4(24)8(28)19(40-17(12)34)35-10-2(22)6(26)13(30)38-15(10)32/h1-34H/t1-,2+,3+,4+,5-,6+,7+,8+,9+,10-,11-,12-,13+,14-,15-,16-,17-,18+,19+,20+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1O[C@H](O[C@H]2[C@H](O)O[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O)O)O |
Number of atoms | 75 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 365467 |
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 | 0:10:29 (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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