Molecule Type | heteromolecule |
Residue Name (RNME) | _UDX |
Formula | C46H67O18 |
IUPAC InChI Key | ZHKYDOSMDNFVBC-HDNDSSNJSA-N |
IUPAC InChI | InChI=1S/C46H76O18/c1-12-38(10,29(47)48)21-40(14-3,31(51)52)23-42(16-5,33(55)56)25-44(18-7,35(59)60)27-46(20-9,37(63)64)28-45(19-8,36(61)62)26-43(17-6,34(57)58)24-41(15-4,32(53)54)22-39(11,13-2)30(49)50/h12-28H2,1-11H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t38-,39+,40-,41+,42+,43-,44-,45+,46+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(CC)C)CC)CC)CC)C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(CC)C)CC)CC)CC |
Number of atoms | 131 |
Net Charge | -9 |
Forcefield | multiple |
Molecule ID | 16053 |
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 | 0:13:13 (hh:mm:ss) |
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