C32H59N5O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)TO1A
FormulaC32H59N5O5
IUPAC InChI Key
ROFOWMDTDMXMPR-MGAMHGSISA-N
IUPAC InChI
InChI=1S/C32H59N5O5/c1-13-23(8)28-32(42)35(10)25(18-21(4)5)29(39)33-24(17-20(2)3)30(40)36(11)26(19-22(6)7)31(41)34(9)16-14-15-27(38)37(28)12/h20-26,28H,13-19H2,1-12H3,(H,33,39)/t23-,24-,25-,26-,28-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H]([C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N([C@H](C(=O)N(CCCC(=O)N1C)C)CC(C)C)C)C
Number of atoms101
Net Charge0
Forcefieldmultiple
Molecule ID221671
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:05:55 (hh:mm:ss)

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