Molecule Type | heteromolecule |
Residue Name (RNME) | I9UE |
Formula | C30H18O8 |
IUPAC InChI Key | WZJKASXTOXHOAC-POURPWNDSA-N |
IUPAC InChI | InChI=1S/C30H18O8/c31-16-2-4-19-25(10-16)36-13-21(28(19)34)15-1-6-24-22(9-15)30(8-7-18(33)12-27(30)38-24)23-14-37-26-11-17(32)3-5-20(26)29(23)35/h1-11,13-14,27,31-32H,12H2/t27-,30-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)[C@]1(C=CC(=O)C[C@H]1O2)c1coc2c(c1=O)ccc(c2)O |
Number of atoms | 56 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 569450 |
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 | 0:03:03 (hh:mm:ss) |
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