Molecule Type | heteromolecule |
Residue Name (RNME) | B9SR |
Formula | C17H19NO5S |
IUPAC InChI Key | IREXTZXSICWXAY-FBMGVBCBSA-N |
IUPAC InChI | InChI=1S/C17H19NO5S/c1-11(2)15-10-16(12(3)9-17(15)19)18-23-24(20,21)14-7-5-13(22-4)6-8-14/h5-11H,1-4H3/b18-16+ |
IUPAC Name | [(2-methyl-4-oxo-5-propan-2-yl-1-cyclohexa-2,5-dienylidene)amino] 4-methoxybenzenesulfonate |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)S(=O)(=O)O/N=C/1\C=C(C(C)C)C(=O)C=C1C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713847 |
ChEMBL ID | 601769 |
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 | 1:29:44 (hh:mm:ss) |
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