Molecule Type | heteromolecule |
Residue Name (RNME) | XOW6 |
Formula | C13H14N2O3S3 |
IUPAC InChI Key | OQTHMICKAYPLST-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H14N2O3S3/c1-17-10-5-3-9(4-6-10)7-19-12-14-15-13(21-12)20-8-11(16)18-2/h3-6H,7-8H2,1-2H3 |
IUPAC Name | methyl 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate |
Common Name | Methyl({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-ylsulfanyl)acetate |
Canonical SMILES (Daylight) | COC(=O)CSc1nnc(s1)SCc1ccc(cc1)OC |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323555 |
ChemSpider ID | 844043 |
ChEMBL ID | 1412866 |
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, 23:34:22 (hh:mm:ss) |
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