C14H17N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)X9CZ
FormulaC14H17N3O2
IUPAC InChI Key
UWQUNZHUCOQTJQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H17N3O2/c1-16(2)14(18)12-3-5-13(6-4-12)19-10-9-17-8-7-15-11-17/h3-8,11H,9-10H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(C(=O)c1ccc(cc1)OCCN1C=[N]=[CH]=C1)C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350803
ChEMBL ID 286092
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, 1:36:19 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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