Molecule Type | heteromolecule |
Residue Name (RNME) | D18L |
Formula | C14H11Cl2N5O |
IUPAC InChI Key | HTITWJUTWMUFEH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H11Cl2N5O/c1-2-22-13-11-12(20-14(17)21-13)18-6-10(19-11)7-3-4-8(15)9(16)5-7/h3-6H,2,17H2,1H3 |
IUPAC Name | 6-(3,4-dichlorophenyl)-4-ethoxypteridin-2-amine |
Common Name | |
Canonical SMILES (Daylight) | CCOC1=[N]=[C](=[N]=[C]2=[N]=[CH]=[C](=[N]=C12)c1ccc(c(c1)Cl)Cl)N |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249486 |
ChEMBL ID | 1642049 |
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 | 1 day, 9:37:23 (hh:mm:ss) |
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