C17H16N4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1PU
FormulaC17H16N4O2
IUPAC InChI Key
VIVWIZNQBYJLMC-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C17H17N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,9,13H,4,7-8,10H2,(H2,19,20,23)/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NC1=[N]=CC=CC1)Nc1cccc2c1[C@H]1CCCN1C2=O
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID12032
ChEMBL ID 141247
PDB hetId 1PU
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:

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Data

Current Processing StateCompleted
Total Processing Time5 days, 18:13:36 (hh:mm:ss)

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Calculated Solvation Free Energy

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