C37H41N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UFRC
FormulaC37H41N5
IUPAC InChI Key
LUCXOKCYMYYLIV-YTSIGKGGSA-N
IUPAC InChI
InChI=1S/C37H41N5/c1-3-29(34-15-5-10-20-39-34)25-31(36-17-7-12-22-41-36)27-32(37-18-8-13-23-42-37)26-30(35-16-6-11-21-40-35)24-28(2)33-14-4-9-19-38-33/h4-23,28-32H,3,24-27H2,1-2H3/t28-,29+,30-,31+,32-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H](c1ccccn1)C[C@@H](c1ccccn1)C[C@@H](c1ccccn1)C[C@@H](c1ccccn1)C[C@@H](c1ccccn1)C
Number of atoms83
Net Charge0
Forcefieldmultiple
Molecule ID2051363
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:15:18 (hh:mm:ss)

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