Molecule Type | heteromolecule |
Residue Name (RNME) | 5RDD |
Formula | C21H18O3S |
IUPAC InChI Key | AOGNZYDBOWZMSJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H18O3S/c22-18-13-20(16-7-11-25-14-16)24-19-5-4-15(12-17(18)19)6-10-21(23)8-2-1-3-9-21/h4-5,7,11-14,23H,1-3,8-9H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=c1cc(oc2c1cc(C#CC1(O)CCCCC1)cc2)c1cscc1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1734416 |
ChEMBL ID | 1704810 |
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 | 2:32:06 (hh:mm:ss) |
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