C16H20N4O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)D01N
FormulaC16H20N4O4
IUPAC InChI Key
ZGLZYDYGNMGSAN-CABZTGNLSA-N
IUPAC InChI
InChI=1S/C16H20N4O4/c1-7-4-10-11(5-8(7)2)20(6-12(22)9(3)21)14-13(17-10)15(23)19-16(24)18-14/h4-5,9,12,17,21-22H,6H2,1-3H3,(H2,18,19,23,24)/t9-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]([C@H](Cn1c2cc(C)c(cc2[nH]c2c1[nH]c(=O)[nH]c2=O)C)O)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID458916
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 Time13:25:12 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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