Molecule Type | heteromolecule |
Residue Name (RNME) | ZIIB |
Formula | C67H124O31 |
IUPAC InChI Key | MZWDSFMGHNXYSJ-YZOPLESOSA-N |
IUPAC InChI | InChI=1S/C67H124O31/c1-56(57(69)75-7)51-64(3,59(71)77-9)53-66(5,61(73)79-11)55-67(6,62(74)80-12)54-65(4,60(72)78-10)52-63(2,58(70)76-8)13-15-81-17-19-83-21-23-85-25-27-87-29-31-89-33-35-91-37-39-93-41-43-95-45-47-97-49-50-98-48-46-96-44-42-94-40-38-92-36-34-90-32-30-88-28-26-86-24-22-84-20-18-82-16-14-68/h56,68H,13-55H2,1-12H3/t56-,63-,64-,65-,66+,67+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[C@](C(=O)OC)(C[C@@](C)(C[C@](C[C@@](C)(C[C@](C[C@@H](C(=O)OC)C)(C(=O)OC)C)C(=O)OC)(C(=O)OC)C)C(=O)OC)C |
Number of atoms | 222 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330933 |
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 | 0:20:07 (hh:mm:ss) |
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