Molecule Type | heteromolecule |
Residue Name (RNME) | UWW6 |
Formula | C38H72N2O12 |
IUPAC InChI Key | MQTOSJVFKKJCRP-SAEDAXQJSA-N |
IUPAC InChI | InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[C@@]1(C)C[C@H](O[C@@H]([C@H]1O)C)O[C@H]1[C@H](C)C(=O)O[C@@H](CC)[C@@](O)(C)[C@@H](O)[C@H](C)N(C)C[C@@H](C)C[C@@](O)(C)[C@H]([C@@H]1C)O[C@H]1O[C@H](C[C@H]([C@@H]1O)N(C)C)C |
Number of atoms | 124 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613247 |
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 | 0:07:03 (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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