C17H14N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)URRI
FormulaC17H14N2O2
IUPAC InChI Key
NJKHYHZAFKDTEW-SNAWJCMRSA-N
IUPAC InChI
InChI=1S/C17H15N2O2/c1-21-17(20)13-6-7-16-15(9-13)14(11-19-16)5-4-12-3-2-8-18-10-12/h2-12,19H,1H3/b5-4+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)c1cc2c(cc1)[nH]cc2/C=C/[C@@H]1C=[N]=CC=C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332761
ChEMBL ID 1812518
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, 12:24:59 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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