Molecule Type | heteromolecule |
Residue Name (RNME) | 5YG7 |
Formula | C28H28N2O11 |
IUPAC InChI Key | XPKAFAUIAOSWQM-NWRHAHMPSA-N |
IUPAC InChI | InChI=1S/C28H29N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,13,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t13?,20-,21-,22+,23-,26-,28-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC1=C2Cn3c(C2=[N]=C2[C@H]1C=C(C=C2)O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)cc1c(c3=O)COC(=O)[C@]1(O)CC |
Number of atoms | 69 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 462989 |
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 | 0:03:09 (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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