Molecule Type | heteromolecule |
Residue Name (RNME) | 0T79 |
Formula | C16H20N6O |
IUPAC InChI Key | GJDSZKHMNIBBQK-LBPRGKRZSA-N |
IUPAC InChI | InChI=1S/C16H20N6O/c1-11-13(10-21(2)20-11)15-16(18-8-12-4-3-7-23-12)22-6-5-17-9-14(22)19-15/h5-6,9-10,12,18H,3-4,7-8H2,1-2H3/t12-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cn1nc(c(c1)[C]1=[N]=C2N(C=1NC[C@@H]1CCCO1)C=[CH]=[N]=C2)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713747 |
ChEMBL ID | 602021 |
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 | 1:46:01 (hh:mm:ss) |
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