C15H16N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7HWE
FormulaC15H16N2O
IUPAC InChI Key
WRFLHCYDKZIKEJ-NDAHRCIFSA-N
IUPAC InChI
InChI=1S/C15H17N2O/c1-18-13-4-2-3-10-9(13)5-6-11-14(10)15(11)12-7-16-8-17-12/h2-4,7-8,11-12,14-15,17H,5-6H2,1H3/t11-,12?,14+,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cccc2c1CC[C@H]1[C@@H]2[C@@H]1C1=[CH]=[N]=CN1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298793
ChEMBL ID 3313979
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, 2:26:05 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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