C18H27N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HEKA
FormulaC18H27N2O2
IUPAC InChI Key
GFKGTMUPTOCYOM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H27N2O2/c1(2-11-20-12-3-4-13-20)5-14-21-17-8-6-16(7-9-17)18-19-10-15-22-18/h6-9,20H,1-5,10-15H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C(CC[NH]1CCCC1)CCOc1ccc(cc1)C1=NCCO1
Number of atoms49
Net Charge1
Forcefieldmultiple
Molecule ID2049246
ChEMBL ID 168783
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:

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Data

Current Processing StateCompleted
Total Processing Time2:14:26 (hh:mm:ss)

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