C17H12N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UKCZ
FormulaC17H12N2O2
IUPAC InChI Key
SOSKNEQZVNQPIC-KLLZUTDZSA-N
IUPAC InChI
InChI=1S/C17H13N2O2/c1-2-17(21)12-8-4-6-10-14(12)19-15(20)11-7-3-5-9-13(11)18-16(17)19/h2-11,21H,1H2/t11?,17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C[C@]1(O)c2ccccc2N2C1=[N]=[C]1=CC=CC=C1C2=O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231005
ChEMBL ID 74664
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, 11:02:01 (hh:mm:ss)

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Calculated Solvation Free Energy

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