Molecule Type | heteromolecule |
Residue Name (RNME) | T3U9 |
Formula | C72H144O12S12 |
IUPAC InChI Key | MVVLLZXNTOXLSW-YGDLHBMISA-N |
IUPAC InChI | InChI=1S/C72H144O12S12/c73-61(50-86-38-26-14-2-1-13-25-37-85)62(74)51-87-39-27-15-3-4-16-28-40-88-52-63(75)64(76)53-89-41-29-17-5-6-18-30-42-90-54-65(77)66(78)55-91-43-31-19-7-8-20-32-44-92-56-67(79)68(80)57-93-45-33-21-9-10-22-34-46-94-58-69(81)70(82)59-95-47-35-23-11-12-24-36-48-96-60-71(83)72-49-84-72/h61-83,85H,1-60H2/t61-,62+,63-,64+,65-,66+,67-,68+,69-,70+,71-,72+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SCCCCCCCCSC[C@@H]([C@@H](CSCCCCCCCCSC[C@@H]([C@@H](CSCCCCCCCCSC[C@@H]([C@@H](CSCCCCCCCCSC[C@@H]([C@@H](CSCCCCCCCCSC[C@@H]([C@@H](CSCCCCCCCCSC[C@@H]([C@@H]1OC1)O)O)O)O)O)O)O)O)O)O)O |
Number of atoms | 240 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 569259 |
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 | 1:50:38 (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