Molecule Type | heteromolecule |
Residue Name (RNME) | EY09 |
Formula | C18H17FN3 |
IUPAC InChI Key | OTTMOMFWJWEORE-CYBMUJFWSA-N |
IUPAC InChI | InChI=1S/C18H18FN3/c1-13(14-8-10-16(19)11-9-14)21-18-20-12-17(22(18)2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,20,21)/t13-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Fc1ccc(cc1)[C@H](Nc1ncc(n1C)c1ccccc1)C |
Number of atoms | 39 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1164080 |
ChEMBL ID | 39100 |
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 | 1:52:06 (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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