Molecule Type | heteromolecule |
Residue Name (RNME) | _W3U |
Formula | C41H60O16 |
IUPAC InChI Key | VJXJJHCZXWGYKP-AOMIGEPXSA-N |
IUPAC InChI | InChI=1S/C41H68O16/c1-11-34(9,26(42)43)19-36(13-3,28(46)47)21-38(15-5,30(50)51)23-40(17-7,32(54)55)25-41(18-8,33(56)57)24-39(16-6,31(52)53)22-37(14-4,29(48)49)20-35(10,12-2)27(44)45/h11-25H2,1-10H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/t34-,35+,36+,37-,38+,39-,40+,41- |
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)(CC)C)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 | 117 |
Net Charge | -8 |
Forcefield | multiple |
Molecule ID | 18282 |
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 | 0:27:10 (hh:mm:ss) |
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