Molecule Type | heteromolecule |
Residue Name (RNME) | KL9F |
Formula | C15H16ClNO2 |
IUPAC InChI Key | QAOFYMFHRPZHHB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H16ClNO2/c1-17-13-7-4-6-12(16)15(13)19-14-8-3-2-5-11(14)9-10-18/h2-8,17-18H,9-10H2,1H3 |
IUPAC Name | |
Common Name | 2-{2-[2-Chloro-6-(methylamino)phenoxy]phenylethanol |
Canonical SMILES (Daylight) | OCCc1ccccc1Oc1c(Cl)cccc1NC |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 307199 |
ChemSpider ID | 23166660 |
ChEMBL ID | 74434 |
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, 12:45:47 (hh:mm:ss) |
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