C20H14N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)V1BC
FormulaC20H14N3O2
IUPAC InChI Key
ATVQTGSNSPKSCA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15N3O2/c1-23-12-21-18-16(20(24)25)11-17(22-19(18)23)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C1=CC(=[N]=C2C1=[N]=CN2C)c1ccc(cc1)c1ccccc1
Number of atoms39
Net Charge-1
Forcefieldmultiple
Molecule ID1164071
ChEMBL ID 288852
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 Time4:18:23 (hh:mm:ss)

Similar compounds (1-1 of 1)

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Experimental Solvation Free Energies (0-0 of 0)

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