C22H32N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7AHO
FormulaC22H32N4O4
IUPAC InChI Key
WQQRIFNSEGIGFJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H34N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-10,13-14,17-18H,5-8,11-12,15-16H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(C(=O)OC1=CN(C)C=CC1)CCCCCCN(C(=O)OC1=CN(C=CC1)C)C
Number of atoms62
Net Charge0
Forcefieldmultiple
Molecule ID313628
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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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 Time2:39:02 (hh:mm:ss)

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