Molecule Type | heteromolecule |
Residue Name (RNME) | RWBY |
Formula | C55H100O16 |
IUPAC InChI Key | SSCDFEWDBNNIGU-YLIGCMKVSA-N |
IUPAC InChI | InChI=1S/C55H100O16/c1-13-19-27-66-45(57)44(7)39-52(9,47(59)68-29-21-15-3)41-54(11,49(61)70-31-23-17-5)43-55(12,50(62)71-32-24-18-6)42-53(10,48(60)69-30-22-16-4)40-51(8,46(58)67-28-20-14-2)25-33-63-35-37-65-38-36-64-34-26-56/h44,56H,13-43H2,1-12H3/t44-,51-,52-,53-,54+,55+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCC[C@](C(=O)OCCCC)(C[C@@](C)(C[C@](C[C@@](C)(C[C@](C[C@@H](C(=O)OCCCC)C)(C(=O)OCCCC)C)C(=O)OCCCC)(C(=O)OCCCC)C)C(=O)OCCCC)C |
Number of atoms | 171 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330938 |
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 | 0:14:18 (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