Molecule Type | heteromolecule |
Residue Name (RNME) | D46J |
Formula | C18H12N6 |
IUPAC InChI Key | IUXFTLWFUHIXLK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H14N6/c1-3-21-5-7-23-8-6-22-4-2-13-15-17(22)18(23)16(21)14-12(1)19-9-11(10-20-13)24(14)15/h1-9,17,19-20H,10H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C1Nc2ccn3[C@@H]4c2n2c1c[nH]c1c2c2c4n(cc3)ccn2cc1 |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719201 |
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 | 10:54:12 (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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