Hydroxylamine | H2NO | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4KHK
FormulaH2NO
IUPAC InChI Key
AVXURJPOCDRRFD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/H3NO/c1-2/h2H,1H2
IUPAC Name
HYDROXYLAMINE
Common NameHydroxylamine
Canonical SMILES (Daylight)
NO
Number of atoms4
Net Charge1
Forcefieldmultiple
Molecule ID36441
ChemSpider ID766
ChEMBL ID 1191361
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1:34:02 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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