Molecule Type | heteromolecule |
Residue Name (RNME) | KZZ1 |
Formula | C21H15NO5S |
IUPAC InChI Key | JGFPNJSYGPHTKC-JAIQZWGSSA-N |
IUPAC InChI | InChI=1S/C21H15NO5S/c1-14-4-7-17(8-5-14)28(24,25)27-16-6-9-18-19(12-16)26-20(21(18)23)11-15-3-2-10-22-13-15/h2-13H,1H3/b20-11- |
IUPAC Name | [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 4-methylbenzenesulfonate |
Common Name | |
Canonical SMILES (Daylight) | Cc1ccc(cc1)S(=O)(=O)Oc1ccc2c(c1)O/C(=C\C1=CC=[CH]=[N]=C1)/C2=O |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1727264 |
ChEMBL ID | 1494998 |
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 | 4:08:41 (hh:mm:ss) |
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