Molecule Type | heteromolecule |
Residue Name (RNME) | LJFN |
Formula | C27H48O2 |
IUPAC InChI Key | OVFOZIMLZLERHF-SBKMLFKGSA-N |
IUPAC InChI | InChI=1S/C27H48O2/c1-3-5-6-8-22-9-13-23(14-10-22)24-15-17-25(18-16-24)27(28)29-26-19-11-21(7-4-2)12-20-26/h21-26H,3-20H2,1-2H3/t21-,22-,23-,24-,25+,26- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@@H](CC1)C(=O)O[C@@H]1CC[C@H](CC1)CCC |
Number of atoms | 77 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1670256 |
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 | 0:04:18 (hh:mm:ss) |
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