Molecule Type | heteromolecule |
Residue Name (RNME) | U1C1 |
Formula | C48H84O21 |
IUPAC InChI Key | IHQUTZBYJHUPCE-MXENYOBDSA-N |
IUPAC InChI | InChI=1S/C48H84O21/c1-35(36(50)57-8)29-44(3,38(52)59-10)31-46(5,40(54)61-12)33-48(7,42(56)63-14)34-47(6,41(55)62-13)32-45(4,39(53)60-11)30-43(2,37(51)58-9)15-17-64-19-21-66-23-25-68-27-28-69-26-24-67-22-20-65-18-16-49/h35,49H,15-34H2,1-14H3/t35-,43-,44+,45-,46+,47+,48+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCC[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@](C(=O)OC)(C[C@@H](C(=O)OC)C)C)C)C)C)C)C |
Number of atoms | 153 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302598 |
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 | 0:12:04 (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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