C20H14Br2N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KLJU
FormulaC20H14Br2N4O
IUPAC InChI Key
LJVUNJVGWMVCQH-SFHVURJKSA-N
IUPAC InChI
InChI=1S/C20H14Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-19(20(27)26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18,23-24H,9H2,(H,26,27)/t18-/m0/s1
IUPAC Name
(6R)-3,6-bis(6-bromo-1H-indol-3-yl)-5,6-dihydro-1H-pyrazin-2-one
Common Name
Canonical SMILES (Daylight)
Brc1ccc2c(c1)[nH]cc2[C@@H]1CN=C(C(=O)N1)c1c[nH]c2c1ccc(c2)Br
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID535427
ChEMBL ID 197988
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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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 Time1 day, 23:58:06 (hh:mm:ss)

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