Molecule Type | heteromolecule |
Residue Name (RNME) | XFOT |
Formula | C15H16O3 |
IUPAC InChI Key | VYQXIUVIYICVCM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3 |
IUPAC Name | 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol |
Common Name | 3-[2-(3-Hydroxyphenyl)ethyl]-5-methoxyphenol |
Canonical SMILES (Daylight) | COc1cc(CCc2cccc(c2)O)cc(c1)O |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274671 |
ChemSpider ID | 8642400 |
ChEMBL ID | 450788 |
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 | 20:47:59 (hh:mm:ss) |
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