C16H28N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RCZX
FormulaC16H28N2O4
IUPAC InChI Key
RTEVGLQDKWLOEQ-ZXNWLPCXSA-N
IUPAC InChI
InChI=1S/C16H28N2O4/c19-9-5-7-1-3-17-13(7)11(15(9)21)12-14-8(2-4-18-14)6-10(20)16(12)22/h7-22H,1-6H2/t7-,8-,9-,10-,11-,12+,13-,14-,15-,16+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1C[C@@H]2CCN[C@@H]2[C@@H]([C@H]1O)[C@H]1[C@H](O)[C@@H](O)C[C@H]2[C@@H]1NCC2
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID1656908
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 Time0:58:54 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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