C21H17NO | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SJXN
FormulaC21H17NO
IUPAC InChI Key
ITWXMSXAVAQNEQ-LSDHQDQOSA-N
IUPAC InChI
InChI=1S/C21H17NO/c23-21(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)22-16-17-10-4-1-5-11-17/h1-15H,16H2/b22-20+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(/C(=N/Cc1ccccc1)/c1ccccc1)c1ccccc1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1220173
ChEMBL ID 3585382
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 Time2:26:10 (hh:mm:ss)

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Calculated Solvation Free Energy

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