(1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYLETHYLAMINE | C25H22N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0FLY
FormulaC25H22N4O
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 atoms52
Net Charge0
Forcefieldmultiple
Molecule ID313613
ChemSpider ID25057139
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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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:

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Data

Current Processing StateCompleted
Total Processing Time0:03:09 (hh:mm:ss)

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