Molecule Type | heteromolecule |
Residue Name (RNME) | 1106 |
Formula | C37H64O16 |
IUPAC InChI Key | FHWMYZQWWVFYTQ-DHPXWXJPSA-N |
IUPAC InChI | InChI=1S/C37H64O16/c1-26(27(39)45-7)21-34(3,29(41)47-9)23-36(5,31(43)49-11)25-37(6,32(44)50-12)24-35(4,30(42)48-10)22-33(2,28(40)46-8)13-15-51-17-19-53-20-18-52-16-14-38/h26,38H,13-25H2,1-12H3/t26-,33-,34-,35-,36+,37+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCC[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 | 117 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330928 |
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 | 0:04:08 (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