Molecule Type | heteromolecule |
Residue Name (RNME) | GFRI |
Formula | C11H13N3S2 |
IUPAC InChI Key | VKHNDZZEPAZGMT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H14N3S2/c1-4-5-15-11-13-9(12)8-6(2)7(3)16-10(8)14-11/h4,8H,1,5,12H2,2-3H3 |
IUPAC Name | 5,6-dimethyl-2-prop-2-enylsulfanylthieno[3,2-e]pyrimidin-4-amine |
Common Name | |
Canonical SMILES (Daylight) | C=CCS[C]1=[N]=[C](=c2c(=[N]=1)sc(c2C)C)N |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 148275 |
ChEMBL ID | 1467600 |
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 days, 0:50:36 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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