Molecule Type | heteromolecule |
Residue Name (RNME) | URU6 |
Formula | C16H17N9O |
IUPAC InChI Key | HUIBBUUUJHDLPE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H17N9O/c1-24-14-12(20-16(24)25-9-8-19-23-25)13(17)21-15(22-14)18-7-6-10-2-4-11(26)5-3-10/h2-5,8-9,18,26H,6-7,17H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1ccc(cc1)CCN[C]1=[N]=[C](=[C]2=[N]=C(N(C2=[N]=1)C)N1N=[N]=[CH]=C1)N |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1748945 |
ChEMBL ID | 2381764 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 2:38:32 (hh:mm:ss) |
Access to this feature is currently restricted