Molecule Type | heteromolecule |
Residue Name (RNME) | KK5L |
Formula | C14H18O2 |
IUPAC InChI Key | YSVQGKYAKQHXOG-AWGNNXNXSA-N |
IUPAC InChI | InChI=1S/C14H18O2/c1-4-6-7-8-10-14(3)13(15)11-12(16-14)9-5-2/h5-11H,4H2,1-3H3/b7-6+,9-5+,10-8+/t14-/m0/s1 |
IUPAC Name | |
Common Name | (2S)-2-[(1E,3E)-1,3-Hexadien-1-yl]-2-methyl-5-[(1E)-1-propen-1-yl]-3(2H)-furanone |
Canonical SMILES (Daylight) | CC/C=C/C=C/[C@]1(C)OC(=CC1=O)/C=C/C |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274774 |
ChemSpider ID | 24701711 |
ChEMBL ID | 484226 |
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 | 19:17:13 (hh:mm:ss) |
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