Molecule Type | heteromolecule |
Residue Name (RNME) | GXO9 |
Formula | C16H19N5O |
IUPAC InChI Key | JLWYRZCZPSCZMA-BZQOWKENSA-N |
IUPAC InChI | InChI=1S/C16H19N5O/c22-15(21-9-19-13-7-17-8-18-14(13)21)20-16-4-10-1-11(5-16)3-12(2-10)6-16/h7-12H,1-6H2,(H,20,22)/t10-,11+,12-,16- |
IUPAC Name | N-(1-adamantyl)purine-9-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(N1C=[N]=[C]2=[CH]=[N]=[CH]=[N]=C12)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 |
Number of atoms | 41 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1273178 |
ChEMBL ID | 1982838 |
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 | 1:34:36 (hh:mm:ss) |
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