Molecule Type | heteromolecule |
Residue Name (RNME) | 5QL5 |
Formula | C11H14O2 |
IUPAC InChI Key | WEEINLJFNLBGTR-NSHDSACASA-N |
IUPAC InChI | InChI=1S/C11H14O2/c1-2-4-10(5-3-1)8-12-7-6-11-9-13-11/h1-5,11H,6-9H2/t11-/m0/s1 |
IUPAC Name | (2S)-2-[2-(phenylmethoxy)ethyl]oxirane |
Common Name | (2S)-2-[2-(Benzyloxy)ethyl]oxirane |
Canonical SMILES (Daylight) | O(Cc1ccccc1)CC[C@@H]1OC1 |
Number of atoms | 27 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 119265 |
ChemSpider ID | 5292707 |
ChEMBL ID | 1482506 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 13:07:58 (hh:mm:ss) |
Access to this feature is currently restricted