Molecule Type | heteromolecule |
Residue Name (RNME) | Q2GE |
Formula | C15H15N3O2 |
IUPAC InChI Key | XLQTWTDBODFVPM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H15N3O2/c16-10-14-11-17-18(12-14)15(19)20-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,8-9H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N#Cc1cnn(c1)C(=O)OCCCCc1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 344835 |
ChEMBL ID | 3318623 |
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 | 1 day, 3:29:38 (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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