Molecule Type | heteromolecule |
Residue Name (RNME) | 5T0F |
Formula | C56H24O4 |
IUPAC InChI Key | WRSKHQKHXYAURM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C56H26O4/c1-2-14-26-25(13-1)37-41-29-17-5-9-21-33(29)57-53(41)51-49-45(37)46-38(26)42-30-18-6-10-22-34(30)58-54(42)52-50(46)48-40(44-32-20-8-12-24-36(32)60-56(44)52)28-16-4-3-15-27(28)39(47(48)49)43-31-19-7-11-23-35(31)59-55(43)51/h1-11,13-24,47H,12H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1c2c3c4c5ccccc5oc4c4c5oc6ccccc6c5c5c6ccccc6c6c7c8C=CCC=c8oc7c7c8oc9ccccc9c8c(c8c7c6[C@@H]5c4c38)c2ccc1 |
Number of atoms | 84 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 327822 |
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 | 0:08:34 (hh:mm:ss) |
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