Molecule Type | heteromolecule |
Residue Name (RNME) | 6IV3 |
Formula | C17H16N4O4S2 |
IUPAC InChI Key | RWLKSRLLEHRCBK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H16N4O4S2/c1-3-23-16(22)13-12(18)11-14(20-17(26-2)21-15(11)27-13)19-8-4-5-9-10(6-8)25-7-24-9/h4-6,19H,3,7,18H2,1-2H3 |
IUPAC Name | ethyl 5-amino-4-(1,3-benzodioxol-5-ylamino)-2-methylsulfanylthieno[5,4-d]pyrimidine-6-carboxylate |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)c1sc2=[N]=[C](=[N]=[C](=c2c1N)Nc1ccc2c(c1)OCO2)SC |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741508 |
ChEMBL ID | 1974012 |
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 | 2:36:06 (hh:mm:ss) |
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