C27H45N5O7S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)X1E0
FormulaC27H45N5O7S
IUPAC InChI Key
LYONLIRJHSYUOF-NRFANRHFSA-N
IUPAC InChI
InChI=1S/C27H45N5O7S/c1-19(2)16-28-24(33)18-31(40(38,39)23-13-10-9-12-22(23)32(36)37)15-11-14-30(17-20(3)4)25(34)21(5)29-26(35)27(6,7)8/h9-10,12-13,19-21H,11,14-18H2,1-8H3,(H,28,33)(H,29,35)/t21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(CNC(=O)CN(S(=O)(=O)c1ccccc1N(=O)=O)CCCN(C(=O)[C@@H](NC(=O)C(C)(C)C)C)CC(C)C)C
Number of atoms85
Net Charge0
Forcefieldmultiple
Molecule ID613279
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 Time0:06:10 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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