C25H25N2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T0HH
FormulaC25H25N2
IUPAC InChI Key
WZKOGIFBMDWUSY-FWSOMWAYSA-N
IUPAC InChI
InChI=1S/C25H26N2/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2/h5-8,10-19H,3-4,9H2,1-2H3/b22-12+,23-13+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCn1/c(=C/C/C=c/2\ccc3c(n2CC)cccc3)/ccc2c1cccc2
Number of atoms52
Net Charge1
Forcefieldmultiple
Molecule ID609053
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:

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Data

Current Processing StateCompleted
Total Processing Time0:03:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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