Molecule Type | heteromolecule |
Residue Name (RNME) | KXF9 |
Formula | C16H17N5O |
IUPAC InChI Key | BGEZOMMQVUMFLB-BZQOWKENSA-N |
IUPAC InChI | InChI=1S/C16H20N5O/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/h8-12H,1-7H2,(H,20,22)/t10-,11+,12-,16- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(N1C=[N]=C2C1=NC=NC2)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 |
Number of atoms | 39 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 1273179 |
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 | 2:04:05 (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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