C15H17N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1ZW5
FormulaC15H17N
IUPAC InChI Key
ZEECNHQNZOJTCH-RWANSRKNSA-N
IUPAC InChI
InChI=1S/C15H18N/c1-10-7-8-15-13(9-10)11(2)12-5-3-4-6-14(12)16-15/h3-6,10,12H,7-9H2,1-2H3/t10-,12?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1CCC2=[N]=[C]3=CC=CC=C3C(=C2C1)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249306
ChEMBL ID 1623397
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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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:

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Data

Current Processing StateCompleted
Total Processing Time15:28:47 (hh:mm:ss)

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