Molecule Type | heteromolecule |
Residue Name (RNME) | 26FS |
Formula | C10H11N3O2S |
IUPAC InChI Key | WFSDHRWALDZOKM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C10H12N3O2S/c1-2-6-3-7-9(11-4-8(14)15)12-5-13-10(7)16-6/h3,5,7,11H,2,4H2,1H3,(H,14,15) |
IUPAC Name | 2-[(6-ethylthieno[3,2-e]pyrimidin-4-yl)amino]acetic acid |
Common Name | |
Canonical SMILES (Daylight) | CCc1cc2=[C](=[N]=[CH]=[N]=c2s1)NCC(=O)O |
Number of atoms | 27 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 118783 |
ChEMBL ID | 1417041 |
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 | 3:42:34 (hh:mm:ss) |
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