C14H12N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KO5N
FormulaC14H12N3O
IUPAC InChI Key
XTZOJHGYQOECIV-DXGNKWCPSA-N
IUPAC InChI
InChI=1S/C14H14N3O/c1-9(18)17-12-8-10-4-2-6-15-13(10)14-11(12)5-3-7-16-14/h2-3,5-8,11,13,15,18H,1,4H2/b17-12+/t11-,13?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C(O)/N=C\1/[C@H]2C(=[N]=CC=C2)[C@@H]2NC=CCC2=C1
Number of atoms30
Net Charge1
Forcefieldmultiple
Molecule ID461580
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, 21:33:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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