Molecule Type | heteromolecule |
Residue Name (RNME) | NFXP |
Formula | C16H30O |
IUPAC InChI Key | CIVIWCVVOFNUST-SCFJQAPRSA-N |
IUPAC InChI | InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+ |
IUPAC Name | (10E,12Z)-hexadeca-10,12-dien-1-ol |
Common Name | bombykol |
Canonical SMILES (Daylight) | CCC/C=C\C=C\CCCCCCCCCO |
Number of atoms | 47 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719204 |
ChemSpider ID | 392860 |
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 | 1:28:51 (hh:mm:ss) |
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