C18H25N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SIEB
FormulaC18H25N2O
IUPAC InChI Key
XAYLIDMDLZJAIR-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C18H25N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h6-9,12,16,20H,3-5,10-11,13H2,1-2H3/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[NH]1CCC[C@H](C1)c1onc(c1)c1ccc(cc1)C
Number of atoms46
Net Charge1
Forcefieldmultiple
Molecule ID302595
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 Time8:46:12 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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