Molecule Type | heteromolecule |
Residue Name (RNME) | 1PU |
Formula | C17H16N4O2 |
IUPAC InChI Key | VIVWIZNQBYJLMC-CYBMUJFWSA-N |
IUPAC InChI | InChI=1S/C17H17N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,9,13H,4,7-8,10H2,(H2,19,20,23)/t13-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(NC1=[N]=CC=CC1)Nc1cccc2c1[C@H]1CCCN1C2=O |
Number of atoms | 39 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 12032 |
ChEMBL ID | 141247 |
PDB hetId | 1PU |
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 | 5 days, 18:13:36 (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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