C18H14N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GQ1P
FormulaC18H14N2O2
IUPAC InChI Key
RVZZPKDNSFQVDC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H14N2O2/c21-11-12-3-1-4-13(9-12)16-10-14-5-2-6-15-17(14)20(16)8-7-19-18(15)22/h1-6,9-11H,7-8H2,(H,19,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=Cc1cccc(c1)c1cc2c3n1CCNC(=O)c3ccc2
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358335
ChEMBL ID 185634
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, 12:40:10 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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