C32H51N5O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2P3W
FormulaC32H51N5O5
IUPAC InChI Key
MOJQNBQNSQPCEB-KUDLYRENSA-N
IUPAC InChI
InChI=1S/C32H51N5O5/c1-3-24(34-15-5-10-29(34)39)20-26(36-17-7-12-31(36)41)22-27(37-18-8-13-32(37)42)21-25(35-16-6-11-30(35)40)19-23(2)33-14-4-9-28(33)38/h23-27H,3-22H2,1-2H3/t23-,24-,25-,26+,27-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C
Number of atoms93
Net Charge0
Forcefieldmultiple
Molecule ID2051376
Visibility Public
Molecule Tags

Format

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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 Time0:16:44 (hh:mm:ss)

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