Molecule Type | heteromolecule |
Residue Name (RNME) | CZPP |
Formula | C13H26O3Si |
IUPAC InChI Key | YJTKYXDVMNVKEC-CSKARUKUSA-N |
IUPAC InChI | InChI=1S/C13H26O3Si/c1-7-15-12(14)10-8-9-11-16-17(5,6)13(2,3)4/h8,10H,7,9,11H2,1-6H3/b10-8+ |
IUPAC Name | ethyl (E)-5-(tert-butyl-dimethylsilyl)oxypent-2-enoate ethyl 5-(tert-butyl-dimethylsilyl)oxypent-2-enoate |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)/C=C/CCO[Si](C(C)(C)C)(C)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741509 |
ChEMBL ID | 1974024 |
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 | 1:28:02 (hh:mm:ss) |
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