C19H27N5O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ER8C
FormulaC19H27N5O5
IUPAC InChI Key
BOHHUJSQIZGQNN-PGUXBMHVSA-N
IUPAC InChI
InChI=1S/C19H27N5O5/c1-10(17(27)21-4)23-19(29)15(24-18(28)11(2)22-12(3)25)9-16(26)13-7-5-6-8-14(13)20/h5-8,10-11,15H,9,20H2,1-4H3,(H,21,27)(H,22,25)(H,23,29)(H,24,28)/t10-,11-,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)c1ccccc1N)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID1210443
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

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 Time1 day, 19:06:39 (hh:mm:ss)

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Calculated Solvation Free Energy

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