C18H14N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RK9L
FormulaC18H14N2O
IUPAC InChI Key
SXKBSXCUDSHBDF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H14N2O/c21-18-16-10-3-4-11-17(16)19-20(18)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,19H,12H2
IUPAC Name
2-(naphthalen-1-ylmethyl)-1H-indazol-3-one
Common Name
Canonical SMILES (Daylight)
O=c1n(Cc2cccc3c2cccc3)[nH]c2c1cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342189
ChEMBL ID 3144719
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 Time1 day, 21:40:05 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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