Molecule Type | heteromolecule |
Residue Name (RNME) | IF1H |
Formula | C63H116O20 |
IUPAC InChI Key | IKWXSXHKBXZBBE-SSWBFKHJSA-N |
IUPAC InChI | InChI=1S/C63H116O20/c1-13-19-27-78-53(65)52(7)47-60(9,55(67)80-29-21-15-3)49-62(11,57(69)82-31-23-17-5)51-63(12,58(70)83-32-24-18-6)50-61(10,56(68)81-30-22-16-4)48-59(8,54(66)79-28-20-14-2)25-33-71-35-37-73-39-41-75-43-45-77-46-44-76-42-40-74-38-36-72-34-26-64/h52,64H,13-51H2,1-12H3/t52-,59-,60-,61-,62+,63+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCC[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 | 199 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330937 |
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 | 0:26:04 (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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