C21H15N4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PE4J
FormulaC21H15N4
IUPAC InChI Key
DHGJGPCKVFRWBR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16N4/c1-13-10-24-21(17-12-23-19-9-5-3-7-15(17)19)25-20(13)16-11-22-18-8-4-2-6-14(16)18/h2-12,22-23H,1H3
IUPAC Name
3-[2-(1H-indol-3-yl)-5-methylpyrimidin-4-yl]-1H-indole
Common Name
Canonical SMILES (Daylight)
CC1=CN=[C](=[N]=C1c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2
Number of atoms40
Net Charge-1
Forcefieldmultiple
Molecule ID1273169
ChEMBL ID 1982698
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:02:03 (hh:mm:ss)

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