(2E)-(4-Hydroxy-2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetonitrile | C10H6N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HO6M
FormulaC10H6N2O2
IUPAC InChI Key
WKYAZJHBXADAKJ-GQCTYLIASA-N
IUPAC InChI
InChI=1S/C10H6N2O2/c11-5-4-6-9-7(12-10(6)14)2-1-3-8(9)13/h1-4,13H,(H,12,14)/b6-4+
IUPAC Name
Common Name(2E)-(4-Hydroxy-2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetonitrile
Canonical SMILES (Daylight)
N#C/C=C\1/C(=O)Nc2c1c(O)ccc2
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID50410
ChemSpider ID28518829
ChEMBL ID 2063287
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time9:23:22 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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