Molecule Type | heteromolecule |
Residue Name (RNME) | 0FLY |
Formula | C25H22N4O |
IUPAC InChI Key | GSFQXLJLPWGZGT-QIFDKBNDSA-N |
IUPAC InChI | InChI=1S/C25H25N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h2-6,8-9,11-15,20-22H,1,7,10,16,26H2/t20?,21-,22-/m0/s1 |
IUPAC Name | |
Common Name | (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYLETHYLAMINE |
Canonical SMILES (Daylight) | C1=[N]=CCc2c1ccc(c2)[C@H]1C=C(OC[C@@H](N)C[C@@H]2C3=CCC=CC3=[N]=C2)C=[N]=C1 |
Number of atoms | 52 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313613 |
ChemSpider ID | 25057139 |
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 | 0:03:09 (hh:mm:ss) |
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