Molecule Type | heteromolecule |
Residue Name (RNME) | B1A9 |
Formula | C25H32O21 |
IUPAC InChI Key | LXYNMOWXSRCKSC-KJWHEZOQSA-N |
IUPAC InChI | InChI=1S/C25H32O21/c1-11(21(32)33)43-23(35)13(3)45-25(37)15(5)46-24(36)14(4)44-22(34)12(2)42-20(31)10-41-19(30)9-40-18(29)8-39-17(28)7-38-16(27)6-26/h11-15,26H,6-10H2,1-5H3,(H,32,33)/t11-,12-,13-,14-,15-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CO)C)C)C)C)C |
Number of atoms | 78 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313760 |
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 | 0:06:24 (hh:mm:ss) |
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