Molecule Type | heteromolecule |
Residue Name (RNME) | _UIM |
Formula | C81H116O32 |
IUPAC InChI Key | HJJUGOBQOWSQPS-OHGRKYIASA-N |
IUPAC InChI | InChI=1S/C81H132O32/c1-19-66(17,50(82)83)35-68(21-3,52(86)87)37-70(23-5,54(90)91)39-72(25-7,56(94)95)41-74(27-9,58(98)99)43-76(29-11,60(102)103)45-78(31-13,62(106)107)47-80(33-15,64(110)111)49-81(34-16,65(112)113)48-79(32-14,63(108)109)46-77(30-12,61(104)105)44-75(28-10,59(100)101)42-73(26-8,57(96)97)40-71(24-6,55(92)93)38-69(22-4,53(88)89)36-67(18,20-2)51(84)85/h19-49H2,1-18H3,(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t66-,67+,68-,69+,70+,71-,72-,73-,74+,75+,76-,77-,78+,79+,80-,81-/m1/s1 |
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)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(CC)C)CC)CC)CC)CC)CC)CC)C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[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)CC)CC)CC)CC |
Number of atoms | 229 |
Net Charge | -16 |
Forcefield | multiple |
Molecule ID | 16222 |
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 | 2:17:20 (hh:mm:ss) |
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