Molecule Type | heteromolecule |
Residue Name (RNME) | 8XUA |
Formula | C28H32NO11 |
IUPAC InChI Key | DZVLPVPEOVIZON-IUAQMURNSA-N |
IUPAC InChI | InChI=1S/C28H32NO11/c1-11-23(32)15(29)6-18(39-11)40-16-8-28(37,17(31)9-30)7-14-20(16)27(36)22-21(25(14)34)24(33)13-5-3-4-12(10-38-2)19(13)26(22)35/h3-5,11,15-16,18,23,30,32,34,36-37H,6-10H2,1-2,29H3/t11-,15-,16-,18-,23+,28+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@H](O[C@@H]1C[C@@H]([NH3])[C@H]([C@H](O1)C)O)C[C@](C2)(O)C(=O)CO |
Number of atoms | 72 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 327639 |
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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