Molecule Type | heteromolecule |
Residue Name (RNME) | O1NI |
Formula | C26H34O12 |
IUPAC InChI Key | GCXIISSOWSXMCD-UKBSMDAVSA-N |
IUPAC InChI | InChI=1S/C26H34O12/c1-24-8-13(11-5-6-34-10-11)35-21(31)12(24)7-17-25(2)15(24)3-4-16(26(25,33)23(32)38-17)37-22-20(30)19(29)18(28)14(9-27)36-22/h5-6,10,12-20,22,27-30,33H,3-4,7-9H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19-,20+,22-,24+,25-,26-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]1O[C@H](O[C@H]2CC[C@@H]3[C@]4([C@]2(O)C(=O)O[C@H]4C[C@H]2[C@]3(C)C[C@@H](OC2=O)c2ccoc2)C)[C@H]([C@@H]([C@H]1O)O)O |
Number of atoms | 72 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714614 |
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 | 0:12:56 (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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