C20H25NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IB4Z
FormulaC20H25NO
IUPAC InChI Key
OEMMJXOTBZTIQV-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C20H25NO/c1-22-19-12-8-11-18(16-19)20(21-13-6-3-7-14-21)15-17-9-4-2-5-10-17/h2,4-5,8-12,16,20H,3,6-7,13-15H2,1H3/t20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)[C@H](N1CCCCC1)Cc1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2051294
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time1:54:59 (hh:mm:ss)

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