Molecule Type | heteromolecule |
Residue Name (RNME) | QSI6 |
Formula | C59H108O27 |
IUPAC InChI Key | SONOSGBNCSXRQR-AWQGRWFQSA-N |
IUPAC InChI | InChI=1S/C59H108O27/c1-48(49(61)67-7)43-56(3,51(63)69-9)45-58(5,53(65)71-11)47-59(6,54(66)72-12)46-57(4,52(64)70-10)44-55(2,50(62)68-8)13-15-73-17-19-75-21-23-77-25-27-79-29-31-81-33-35-83-37-39-85-41-42-86-40-38-84-36-34-82-32-30-80-28-26-78-24-22-76-20-18-74-16-14-60/h48,60H,13-47H2,1-12H3/t48-,55-,56-,57-,58+,59+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[C@](C(=O)OC)(C[C@@](C)(C[C@](C[C@@](C)(C[C@](C[C@@H](C(=O)OC)C)(C(=O)OC)C)C(=O)OC)(C(=O)OC)C)C(=O)OC)C |
Number of atoms | 194 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330930 |
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 | 0:13:46 (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