Molecule Type | heteromolecule |
Residue Name (RNME) | Z3OP |
Formula | C17H12N2O4S |
IUPAC InChI Key | VCORTNQGHGFUJV-YFBKQRKCSA-N |
IUPAC InChI | InChI=1S/C17H12N2O4S/c1-11-5-7-12(8-6-11)17-18-16(20)14(24-17)4-2-3-13-9-10-15(23-13)19(21)22/h2-10H,1H3/b3-2+,14-4- |
IUPAC Name | (5Z)-2-(4-methylphenyl)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one 2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one |
Common Name | |
Canonical SMILES (Daylight) | Cc1ccc(cc1)C1=[N]=[C](=O)/C(=C/C=C/c2ccc(o2)N(=O)=O)/S1 |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 365339 |
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 days, 0:01:29 (hh:mm:ss) |
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