C16H14N4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G65P
FormulaC16H14N4O2
IUPAC InChI Key
QEUZSFBRAVIMLJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N4O2/c1-10-7-13-17-14-12(15(21)20(13)18-10)9-19(16(14)22)8-11-5-3-2-4-6-11/h2-7,17H,8-9H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1nn2c(c1)[nH]c1c(c2=O)CN(C1=O)Cc1ccccc1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID361776
ChEMBL ID 256037
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 Time3 days, 4:24:09 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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