Molecule Type | heteromolecule |
Residue Name (RNME) | FXXT |
Formula | C21H24O4 |
IUPAC InChI Key | LCFVJGUPQDGYKZ-WOJBJXKFSA-N |
IUPAC InChI | InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3/t19-,20-/m1/s1 |
IUPAC Name | (2S)-2-[[4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane |
Common Name | (2S,2'S)-2,2'-[2,2-Propanediylbis(4,1-phenyleneoxymethylene)]dioxirane |
Canonical SMILES (Daylight) | C1O[C@@H]1COc1ccc(cc1)C(c1ccc(OC[C@H]2OC2)cc1)(C)C |
Number of atoms | 49 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309361 |
ChemSpider ID | 5362128 |
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 | 5 days, 1:25:07 (hh:mm:ss) |
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