C26H33N7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WJJB
FormulaC26H33N7
IUPAC InChI Key
BKFAJWLXNBETDD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H35N7/c1-31-14-16-32(17-15-31)25-29-11-7-23(30-25)33-19-26(8-12-27-13-9-26)24-21(5-2-6-22(24)33)20-4-3-10-28-18-20/h2-6,10-11,18,20,31H,7-9,12-17,19,27H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[N@@H+]1CCN(CC1)[C]1=[N]=CCC(=[N]=1)N1CC2(c3c1cccc3[C@H]1C=CC=[N]=C1)CC[NH2+]CC2
Number of atoms66
Net Charge2
Forcefieldmultiple
Molecule ID613346
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:42 (hh:mm:ss)

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