Molecule Type | heteromolecule |
Residue Name (RNME) | CJ9V |
Formula | C11H12O3 |
IUPAC InChI Key | ZUPUPHLFVHTOID-BAQGIRSFSA-N |
IUPAC InChI | InChI=1S/C11H12O3/c1-2-3-8(7-12)10-6-9(13)4-5-11(10)14/h2-6,12-14H,1,7H2/b8-3- |
IUPAC Name | 2-[(2E)-1-hydroxypenta-2,4-dien-2-yl]benzene-1,4-diol |
Common Name | nakitriol |
Canonical SMILES (Daylight) | C=C/C=C(\c1cc(O)ccc1O)/CO |
Number of atoms | 26 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 112182 |
ChemSpider ID | 8595528 |
ChEMBL ID | 3397815 |
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 | 3:59:34 (hh:mm:ss) |
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