C26H49N5O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FAHF
FormulaC26H49N5O2
IUPAC InChI Key
GIJUWKANPUDUCB-DCWGKIBASA-N
IUPAC InChI
InChI=1S/C26H49N5O2/c1-19-10-11-20-6-5-9-23(25(20)28-19)33-24-13-12-21(18-27-24)26(29-32)31-16-14-30(15-17-31)22-7-3-2-4-8-22/h19-29,32H,2-18H2,1H3/t19-,20+,21+,23+,24+,25-,26+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ON[C@H](N1CCN(CC1)C1CCCCC1)[C@@H]1CC[C@H](NC1)O[C@@H]1CCC[C@H]2[C@@H]1N[C@@H](C)CC2
Number of atoms82
Net Charge0
Forcefieldmultiple
Molecule ID568839
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 Time0:03:10 (hh:mm:ss)

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