Molecule Type | heteromolecule |
Residue Name (RNME) | EADF |
Formula | C74H110O8 |
IUPAC InChI Key | ZXXKGEXWWSZZJC-XPWSMXQVSA-N |
IUPAC InChI | InChI=1S/C74H110O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-37-41-61-77-67-49-45-65(46-50-67)73(75)81-71-57-53-69(54-58-71)79-63-43-39-35-31-27-28-32-36-40-44-64-80-70-55-59-72(60-56-70)82-74(76)66-47-51-68(52-48-66)78-62-42-38-34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-60H,3-16,21-44,61-64H2,1-2H3/b19-17+,20-18+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCC/C=C/CCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)OCCCCCCCCCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)OCCCCCCCC/C=C/CCCCCCCC |
Number of atoms | 192 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 369859 |
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 | 0:14:07 (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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