Molecule Type | heteromolecule |
Residue Name (RNME) | M060 |
Formula | C14H13N3O2S |
IUPAC InChI Key | UGMFGMDUDLSSTC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14N3O2S/c1-9-4-3-5-11(6-9)19-8-12-16-17-13(18)7-10(2)15-14(17)20-12/h3-6H,7-8H2,1-2H3 |
IUPAC Name | |
Common Name | 7-Methyl-2-[(3-methylphenoxy)methyl]-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one |
Canonical SMILES (Daylight) | Cc1cccc(c1)OCc1nn2c(=[N]=[C](=CC2=O)C)s1 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249554 |
ChemSpider ID | 26381165 |
ChEMBL ID | 1644707 |
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, 8:24:13 (hh:mm:ss) |
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