Molecule Type | heteromolecule |
Residue Name (RNME) | XR90 |
Formula | C15H12N4O3S |
IUPAC InChI Key | JELSOITVJDFTAS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H12N4O3S/c20-11-6-7-12(13(21)8-11)14(22)9-23-15-16-17-18-19(15)10-4-2-1-3-5-10/h1-8,20-21H,9H2 |
IUPAC Name | 1-(2,4-dihydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone |
Common Name | 1-(2,4-Dihydroxyphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone |
Canonical SMILES (Daylight) | O=C(CSc1nnnn1c1ccccc1)c1c(O)cc(cc1)O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 326312 |
ChemSpider ID | 1803780 |
ChEMBL ID | 1493009 |
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 day, 19:58:35 (hh:mm:ss) |
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