Molecule Type | heteromolecule |
Residue Name (RNME) | _VU8 |
Formula | C22H46O10 |
IUPAC InChI Key | BPDAOPQECWJBEV-TZANYNITSA-N |
IUPAC InChI | InChI=1S/C22H46O10/c1-3-14(24)5-16(26)7-18(28)9-20(30)11-22(32)12-21(31)10-19(29)8-17(27)6-15(25)4-13(2)23/h13-32H,3-12H2,1-2H3/t13-,14-,15-,16-,17-,18-,19+,20-,21+,22-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C[C@H](C[C@@H](O)C)O)O)O)O)O)O)O)O)O |
Number of atoms | 78 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 17936 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 0:15:36 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted