Molecule Type | heteromolecule |
Residue Name (RNME) | LG1A |
Formula | C26H56N |
IUPAC InChI Key | ZOMBKTJHADICJN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3 |
IUPAC Name | |
Common Name | 1-[dodecyl(dimethyl)-λ4-azanyl]dodecane |
Canonical SMILES (Daylight) | CCCCCCCCCCCC[N](CCCCCCCCCCCC)(C)C |
Number of atoms | 83 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 865791 |
ChemSpider ID | 15882311 |
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 | 0:04:13 (hh:mm:ss) |
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