Molecule Type | heteromolecule |
Residue Name (RNME) | MEL0 |
Formula | C74H150O37 |
IUPAC InChI Key | NFKFORMSAPDNRX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C74H150O37/c1-3-76-18-19-86-36-37-91-42-38-87-29-22-80-11-6-14-83-26-34-99-60-66-106-71-110-74-109-69-63-103-57-54-97-51-48-94-45-41-90-31-23-79-10-5-13-82-25-33-98-58-64-104-70-105-65-59-101-55-52-95-49-46-92-43-39-89-32-24-81-12-7-15-84-27-35-100-61-67-107-72-111-73-108-68-62-102-56-53-96-50-47-93-44-40-88-30-21-78-9-4-8-77-20-28-85-17-16-75-2/h3-74H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCCOCCOCCCOCCOCCOCCOCCOCCOCOCOCCOCCOCCCOCCOCCOCCOCCOCCOCOCCOCCOCCCOCCOCCOCCOCCOCCOCOCOCCOCCOCCCOCCOCCOCCOCCOCC |
Number of atoms | 261 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330322 |
Visibility | Public |
Molecule Tags |
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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 | 4:02:20 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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