Molecule Type | heteromolecule |
Residue Name (RNME) | 8BUC |
Formula | C16H16O3 |
IUPAC InChI Key | DBYVBKJNHXVREM-PUFASFLSSA-N |
IUPAC InChI | InChI=1S/C16H16O3/c1-15(2)13-11-12(17)8-10-16(15,19)9-6-4-3-5-7-14(13)18/h3-4,11,14,18-19H,8,10H2,1-2H3/b4-3-/t14-,16+/m1/s1 |
IUPAC Name | |
Common Name | (1R,8R)-1,8-Dihydroxy-14,14-dimethylbicyclo[7.4.1]tetradeca-4,9-diene-2,6-diyn-11-one |
Canonical SMILES (Daylight) | CC1(C2=CC(=O)CC[C@@]1(O)C#C/C=C\C#C[C@H]2O)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304219 |
ChemSpider ID | 23120798 |
ChEMBL ID | 278531 |
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 day, 18:00:57 (hh:mm:ss) |
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