Molecule Type | heteromolecule |
Residue Name (RNME) | Y8DN |
Formula | C31H24O5 |
IUPAC InChI Key | RESCMAVWUKFXLW-GHXQVECXSA-N |
IUPAC InChI | InChI=1S/C31H26O5/c1-33-25-17-28-30(31-21(25)12-13-23(36-31)18-8-4-2-5-9-18)22-16-24(19-10-6-3-7-11-19)34-26-14-20(32)15-27(35-28)29(22)26/h2-11,16-17,23,27-28H,12-15H2,1H3/t23-,27?,28?/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC1=C[C@@H]2O[C@H]3CC(=O)CC4=C3C(=C2C2=C1CC[C@H](O2)c1ccccc1)C=C(O4)c1ccccc1 |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 854699 |
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 | 0:04:04 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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