Molecule Type | heteromolecule |
Residue Name (RNME) | 8CRZ |
Formula | C15H26O |
IUPAC InChI Key | FQTLCLSUCSAZDY-GOFCXVBSSA-N |
IUPAC InChI | InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1 |
IUPAC Name | (3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol (3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol |
Common Name | (3R,6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol |
Canonical SMILES (Daylight) | C=C[C@@](CC/C=C(/CCC=C(C)C)\C)(O)C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 701552 |
ChemSpider ID | 9416582 |
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 | 14:24:06 (hh:mm:ss) |
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