C26H29ClN2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZLFO
FormulaC26H29ClN2O
IUPAC InChI Key
PWMYWDIORPRALF-SANMLTNESA-N
IUPAC InChI
InChI=1S/C26H30ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16,26,29-30H,6,11-12,17-19H2,1H3/t26-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(C[C@@H](c1ccc(cc1)Cl)O)CCC[NH]1c2ccccc2CCc2c1cccc2
Number of atoms59
Net Charge2
Forcefieldmultiple
Molecule ID603952
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:

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 Time6:39:13 (hh:mm:ss)

Similar compounds (1-3 of 3)

Molid  Formula  Iupac  Atoms  Charge  Curation 
603949 C26H29ClN2O - 59 2 ATB
603954 C26H29ClN2O - 59 2 ATB
603943 C26H28ClN2O - 58 1 Processing
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