C14H15N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)782Y
FormulaC14H15N3O
IUPAC InChI Key
QAUAFECNLXGPEC-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C14H17N3O/c1-10-5-7-11(8-6-10)12-9-17(16-15-12)13-3-2-4-14(13)18/h5-8,13,16H,2-4,9H2,1H3/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CCC[C@@H]1N1N=[N]=[C](=C1)c1ccc(cc1)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249512
ChEMBL ID 1642288
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 Time20:54:11 (hh:mm:ss)

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Calculated Solvation Free Energy

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