Molecule Type | heteromolecule |
Residue Name (RNME) | _UHW |
Formula | C37H49O18 |
IUPAC InChI Key | OCOGGZRUSHUSFI-KPQITCEMSA-N |
IUPAC InChI | InChI=1S/C37H58O18/c1-29(2,20(38)39)12-31(5,22(42)43)14-33(7,24(46)47)16-35(9,26(50)51)18-37(11,28(54)55)19-36(10,27(52)53)17-34(8,25(48)49)15-32(6,23(44)45)13-30(3,4)21(40)41/h12-19H2,1-11H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t31-,32+,33+,34-,35-,36+,37+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@@](C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C |
Number of atoms | 104 |
Net Charge | -9 |
Forcefield | multiple |
Molecule ID | 16196 |
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 | 0:23:11 (hh:mm:ss) |
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