C14H15N5O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HGNU
FormulaC14H15N5O
IUPAC InChI Key
REPRJHMRJMPRCZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H16N5O/c1-3-9-6-10(5-4-8(9)2)17-14-18-12-11(13(20)19-14)15-7-16-12/h4-7,11,15,17,20H,3H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC1=[N]=[C](=[N]=[C]2=[N]=CN[C@@H]12)Nc1cc(CC)c(cc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303902
ChEMBL ID 16026
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 Time2 days, 7:38:11 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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