Molecule Type | heteromolecule |
Residue Name (RNME) | GC04 |
Formula | C21H40O4 |
IUPAC InChI Key | RZRNAYUHWVFMIP-GDCKJWNLSA-N |
IUPAC InChI | InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1 |
IUPAC Name | [(2R)-2,3-dihydroxypropyl] (Z)-octadec-9-enoate |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)O |
Number of atoms | 65 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 32334 |
ChemSpider ID | 9625998 |
ChEMBL ID | 428593 |
PDB hetId | OLC |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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