Molecule Type | heteromolecule |
Residue Name (RNME) | FCN1 |
Formula | C26H22O10 |
IUPAC InChI Key | AMMHWOTZCWPBBR-KZTDQWPFSA-N |
IUPAC InChI | InChI=1S/C26H22O10/c1-3-21(27)33-17-9-5-15(6-10-17)25(29)35-19-13-31-24-20(14-32-23(19)24)36-26(30)16-7-11-18(12-8-16)34-22(28)4-2/h3-12,19-20,23-24H,1-2,13-14H2/t19-,20+,23-,24-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C=CC(=O)Oc1ccc(cc1)C(=O)O[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2OC(=O)c1ccc(cc1)OC(=O)C=C |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1670875 |
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 | 0:04:13 (hh:mm:ss) |
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