Molecule Type | heteromolecule |
Residue Name (RNME) | XTD4 |
Formula | C18H12N2OS2 |
IUPAC InChI Key | HGGBOQNUNSXPOZ-GDNBJRDFSA-N |
IUPAC InChI | InChI=1S/C18H12N2OS2/c21-17-15(23-18(22)20-17)10-13-12-8-4-5-9-14(12)19-16(13)11-6-2-1-3-7-11/h1-10,19H,(H,20,21,22)/b15-10- |
IUPAC Name | (5Z)-5-[(2-phenyl-1H-indol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one 5-[(2-phenyl-1H-indol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
Common Name | (5Z)-5-[(2-Phenyl-1H-indol-3-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one |
Canonical SMILES (Daylight) | N1C(=S)S/C(=C\c2c([nH]c3c2cccc3)c2ccccc2)/C1=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320254 |
ChemSpider ID | 4683883 |
ChEMBL ID | 1303508 |
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 | 14:49:57 (hh:mm:ss) |
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