Molecule Type | heteromolecule |
Residue Name (RNME) | UDCN |
Formula | C14H14N2O2S |
IUPAC InChI Key | RYWFEMDDHWQYEB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H15N2O2S/c1-3-18-12(17)8-16-11-7-5-4-6-10(11)13-14(16)19-9(2)15-13/h4-7,14H,3,8H2,1-2H3 |
IUPAC Name | ethyl 2-(2-methyl-[1,3]thiazolo[5,4-b]indol-4-yl)acetate |
Common Name | Ethyl(2-methyl-4H-[1,3]thiazolo[5,4-b]indol-4-yl)acetate |
Canonical SMILES (Daylight) | CCOC(=O)CN1C2=[C](=[N]=C(S2)C)c2c1cccc2 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 244351 |
ChemSpider ID | 1500313 |
ChEMBL ID | 1424912 |
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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