C19H28N4O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S1DF
FormulaC19H28N4O5
IUPAC InChI Key
UPWODACGMDVVSC-MQIPJXDCSA-N
IUPAC InChI
InChI=1S/C19H28N4O5/c1-11(17(25)20-4)22-19(27)16(23-18(26)12(2)21-13(3)24)10-14-6-8-15(28-5)9-7-14/h6-9,11-12,16H,10H2,1-5H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)/t11-,12-,16+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C)C)Cc1ccc(cc1)OC)C
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID1210797
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time4 days, 0:55:07 (hh:mm:ss)

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Calculated Solvation Free Energy

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