Molecule Type | heteromolecule |
Residue Name (RNME) | 9VJN |
Formula | C20H16N4 |
IUPAC InChI Key | JLJXVTIRVSPQCD-SEJLVSSPSA-N |
IUPAC InChI | InChI=1S/C20H16N4/c1-2-21-19-17-13-18(15-9-5-3-6-10-15)24(20(17)23-14-22-19)16-11-7-4-8-12-16/h2-14H,1H3/b21-2- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C/C=N\C1=[N]=[CH]=[N]=[C]2=C1C=C(N2c1ccccc1)c1ccccc1 |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1182241 |
ChEMBL ID | 1277635 |
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 | 3:08:42 (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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