Molecule Type | heteromolecule |
Residue Name (RNME) | O2EL |
Formula | C47H126O64Si18 |
IUPAC InChI Key | OZQXNQWMQJHODK-BUUFAZFZSA-N |
IUPAC InChI | InChI=1S/C47H126O64Si18/c1-7-34-112(51,52)92-117(61,39-12-15-90-47(42-50)91-33-30-85-27-24-82-21-18-79-6)97-125(72)100-120(66,67)103-126(73)104-121(68,93-113(53,54)35-8-2)98-118(62,63)102-128(75,109-125)110-127(74)101-119(64,65)99-122(69,95-115(57,58)37-10-13-86-43-45(40-48)88-31-28-83-25-22-80-19-16-77-4)105-129(76,111-126)108-124(71,106-123(70,107-127)94-114(55,56)36-9-3)96-116(59,60)38-11-14-87-44-46(41-49)89-32-29-84-26-23-81-20-17-78-5/h45-76H,7-44H2,1-6H3/t45-,46+,47-,117+,121-,122-,123-,124-,125-,126-,127+,128-,129-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCCOCCOCCO[C@@H](OCCC[Si@@](O[Si@]1(O)O[Si](O)(O)O[Si@@]2(O)O[Si@@]3(O)O[Si@](O[Si@@](O[Si@](O[Si@](O1)(O)O[Si](O)(O)O[Si@@](O2)(O)O[Si](CCC)(O)O)(O)O[Si](O)(O)O[Si@@](O3)(O)O[Si](CCCOC[C@H](OCCOCCOCCOC)CO)(O)O)(O)O[Si](CCC)(O)O)(O)O[Si](CCCOC[C@@H](OCCOCCOCCOC)CO)(O)O)(O[Si](CCC)(O)O)O)CO |
Number of atoms | 255 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 887192 |
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 | 3:46:51 (hh:mm:ss) |
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