Molecule Type | heteromolecule |
Residue Name (RNME) | 0BTM |
Formula | C125H224O35 |
IUPAC InChI Key | PXCZSNHWIAVILY-DKCVSPAFSA-N |
IUPAC InChI | InChI=1S/C125H224O35/c1-29-43-59-147-99(127)98(15)85-114(17,101(129)149-61-45-31-3)87-116(19,103(131)151-63-47-33-5)89-118(21,105(133)153-65-49-35-7)91-120(23,107(135)155-67-51-37-9)93-122(25,109(137)157-69-53-39-11)95-124(27,111(139)159-71-55-41-13)97-125(28,112(140)160-72-56-42-14)96-123(26,110(138)158-70-54-40-12)94-121(24,108(136)156-68-52-38-10)92-119(22,106(134)154-66-50-36-8)90-117(20,104(132)152-64-48-34-6)88-115(18,102(130)150-62-46-32-4)86-113(16,100(128)148-60-44-30-2)57-73-141-75-77-143-79-81-145-83-84-146-82-80-144-78-76-142-74-58-126/h98,126H,29-97H2,1-28H3/t98-,113-,114-,115+,116-,117-,118+,119+,120-,121-,122+,123+,124-,125-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCOC(=O)[C@](C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@H](C(=O)OCCCC)C)C)C)C)C)C)C)C)C)C)(C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(CCOCCOCCOCCOCCOCCOCCO)C)C)C)C |
Number of atoms | 384 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299320 |
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 | 5:28:26 (hh:mm:ss) |
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