Molecule Type | heteromolecule |
Residue Name (RNME) | 04E5 |
Formula | C37H57O16 |
IUPAC InChI Key | FKEODEINVPEWLV-NBVUUILWSA-N |
IUPAC InChI | InChI=1S/C37H60O16/c1-22(23(38)49-10)15-32(4,28(46)51-12)17-34(6,25(41)42)19-37(9,30(48)53-14)21-35(7,26(43)44)20-36(8,29(47)52-13)18-33(5,24(39)40)16-31(2,3)27(45)50-11/h22H,15-21H2,1-14H3,(H,39,40)(H,41,42)(H,43,44)/t22-,32+,33+,34-,35+,36-,37+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)[C@@H](C[C@](C(=O)OC)(C[C@@](C(=[O-])O)(C[C@](C(=O)OC)(C[C@@](C(=O)[O-])(C[C@](C(=O)OC)(C[C@@](C(=[O-])O)(CC(C(=O)OC)(C)C)C)C)C)C)C)C)C |
Number of atoms | 110 |
Net Charge | -3 |
Forcefield | multiple |
Molecule ID | 330255 |
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 | 0:08:09 (hh:mm:ss) |
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