Molecule Type | heteromolecule |
Residue Name (RNME) | QMP7 |
Formula | C36H68N2O11 |
IUPAC InChI Key | UTQBQCLZHYTDCK-WUFINQPMSA-N |
IUPAC InChI | InChI=1S/C36H68N2O11/c1-27(44-21-23-48-31(42)35(6,7)25-33(2,3)29(40)46-19-17-37(10)11)15-14-16-28(39)45-22-24-49-32(43)36(8,9)26-34(4,5)30(41)47-20-18-38(12)13/h27-28,39H,14-26H2,1-13H3/t27-,28+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN(CCOC(=O)C(CC(C(=O)OCCO[C@H](CCC[C@@H](OCCOC(=O)C(CC(C(=O)OCCN(C)C)(C)C)(C)C)O)C)(C)C)(C)C)C |
Number of atoms | 117 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 344828 |
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 | 0:12:03 (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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