Molecule Type | heteromolecule |
Residue Name (RNME) | OCC0 |
Formula | C22H29O2S |
IUPAC InChI Key | WEOVSXVHOVTZDZ-CFBAGHHKSA-N |
IUPAC InChI | InChI=1S/C22H29O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24-25/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O1C(=O)c2ccccc2[S@]1C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C |
Number of atoms | 54 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 344922 |
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 | 0:10:24 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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