Molecule Type | heteromolecule |
Residue Name (RNME) | 27OU |
Formula | C15H30O5Si |
IUPAC InChI Key | IWKBRTADJUBWFS-UBHGWVTLSA-N |
IUPAC InChI | InChI=1S/C15H30O5Si/c1-4-5-6-7-11(8-12(16)17)19-14-13(18)9(2)10(3)15(21)20-14/h9-11,13-15,18H,4-8H2,1-3,21H3,(H,16,17)/t9-,10-,11+,13-,14+,15+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCC[C@@H](O[C@@H]1O[C@H]([SiH3])[C@H]([C@@H]([C@@H]1O)C)C)CC(=O)O |
Number of atoms | 51 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 598159 |
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 | 0:03:09 (hh:mm:ss) |
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