Molecule Type | heteromolecule |
Residue Name (RNME) | HGPF |
Formula | C21H26O4 |
IUPAC InChI Key | PXLVYLVZICPHKW-WIRORWGXSA-N |
IUPAC InChI | InChI=1S/C21H26O4/c1-14(2)6-4-7-15(3)8-5-9-16-12-20(25-21(16)24)18-13-17(22)10-11-19(18)23/h6,8,10-13,20,22-23H,4-5,7,9H2,1-3H3/b15-8+/t20-/m1/s1 |
IUPAC Name | |
Common Name | (5R)-5-(2,5-Dihydroxyphenyl)-3-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-2(5H)-furanone |
Canonical SMILES (Daylight) | C/C(=C\CCC1=C[C@@H](OC1=O)c1cc(O)ccc1O)/CCC=C(C)C |
Number of atoms | 51 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302807 |
ChemSpider ID | 34965517 |
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 | 0:02:06 (hh:mm:ss) |
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