C44H46N4O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)8MX8
FormulaC44H46N4O4
IUPAC InChI Key
SWQPTRWPMPLSAK-JMYZSVRXSA-N
IUPAC InChI
InChI=1S/C44H46N4O4/c45-38-31-13-5-1-9-26(31)19-22-35(38)42(50)47-40-33-15-7-3-11-28(33)21-24-37(40)44(52)48-41-34-16-8-4-12-29(34)20-23-36(41)43(51)46-39-30(25-49)18-17-27-10-2-6-14-32(27)39/h1-16,25,30,35-41H,17-24,45H2,(H,46,51)(H,47,50)(H,48,52)/t30-,35-,36-,37+,38+,39+,40+,41+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C[C@H]1CCc2c([C@H]1NC(=O)[C@@H]1CCc3c([C@@H]1NC(=O)[C@H]1CCc4c([C@@H]1NC(=O)[C@@H]1CCc5c([C@@H]1N)cccc5)cccc4)cccc3)cccc2
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID21106
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 Time0:46:27 (hh:mm:ss)

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