C14H15N5O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FGI5
FormulaC14H15N5O2
IUPAC InChI Key
XNQZJUDDSNZSHL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N5O2/c1-3-7-19-12-10(13(20)18(2)14(19)21)16-11(17-12)9-5-4-6-15-8-9/h4-6,8,16H,3,7H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCN1C(=O)N(C)C(=O)C2=[C]1=[N]=C(N2)C1=CC=[CH]=[N]=C1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350834
ChEMBL ID 284598
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, 16:42:02 (hh:mm:ss)

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Calculated Solvation Free Energy

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