Molecule Type | heteromolecule |
Residue Name (RNME) | 2RKT |
Formula | C14H10N6O2 |
IUPAC InChI Key | GOQCSDWVWDGXTR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H12N6O2/c21-13-14(22)18-10-6-12(20-4-2-16-8-20)11(5-9(10)17-13)19-3-1-15-7-19/h1-2,5-8,21-22H,3-4H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC1=[N]=[C]2=CC(=C(C=[C]2=[N]=C1O)N1C=[N]=[CH]=C1)N1C=[N]=[CH]=C1 |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 202004 |
ChEMBL ID | 345094 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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