Molecule Type | heteromolecule |
Residue Name (RNME) | X8SI |
Formula | C80H82 |
IUPAC InChI Key | ZOJJRCZSHNQDPP-MWECNYQASA-N |
IUPAC InChI | InChI=1S/C80H82/c1-62(64-34-14-3-15-35-64)54-74(66-38-18-5-19-39-66)56-76(68-42-22-7-23-43-68)58-78(70-46-26-9-27-47-70)60-80(72-50-30-11-31-51-72)61-79(71-48-28-10-29-49-71)59-77(69-44-24-8-25-45-69)57-75(67-40-20-6-21-41-67)55-73(65-36-16-4-17-37-65)53-52-63-32-12-2-13-33-63/h2-51,62,73-80H,52-61H2,1H3/t62-,73+,74+,75-,76-,77+,78+,79-,80-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)CCc1ccccc1 |
Number of atoms | 162 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714602 |
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 | 0:22:04 (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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