Molecule Type | heteromolecule |
Residue Name (RNME) | HE3Q |
Formula | C16H11NO3S2 |
IUPAC InChI Key | PTMNLRHJDFCBOR-ZSOIEALJSA-N |
IUPAC InChI | InChI=1S/C16H11NO3S2/c18-12-7-6-10(13(19)9-12)8-14-15(20)17(16(21)22-14)11-4-2-1-3-5-11/h1-9,18-19H/b14-8- |
IUPAC Name | 5-[(2,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one |
Common Name | 5-(2,4-Dihydroxy-benzylidene)-3-phenyl-2-thioxo-thiazolidin-4-one |
Canonical SMILES (Daylight) | Oc1ccc(c(c1)O)/C=C/1\SC(=S)N(C1=O)c1ccccc1 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 234552 |
ChemSpider ID | 4980928 |
ChEMBL ID | 367845 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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