Molecule Type | heteromolecule |
Residue Name (RNME) | U26W |
Formula | C14H11BrN2OS |
IUPAC InChI Key | PTJXFSFOVOMNEK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H12BrN2OS/c1-2-11-7-12-13(19-11)16-8-17(14(12)18)10-5-3-9(15)4-6-10/h3-8,12H,2H2,1H3 |
IUPAC Name | 3-(4-bromophenyl)-6-ethylthieno[3,2-e]pyrimidin-4-one |
Common Name | 3-(4-Bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4(3H)-one |
Canonical SMILES (Daylight) | CCC1=CC2=[C](=[N]=CN(C2=O)c2ccc(cc2)Br)S1 |
Number of atoms | 30 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 167395 |
ChemSpider ID | 664597 |
ChEMBL ID | 1571570 |
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 | 5:10:41 (hh:mm:ss) |
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