Luminol | C8H7N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9TX4
FormulaC8H7N3O2
IUPAC InChI Key
HWYHZTIRURJOHG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13)
IUPAC Name
5-amino-2,3-dihydrophthalazine-1,4-dione
Common NameLuminol
Canonical SMILES (Daylight)
Nc1cccc2c1c(=O)[nH][nH]c2=O
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID48227
Tautomer Group IDNone
ChemSpider ID10192
ChEMBL ID 442329
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time6 days, 8:14:19 (hh:mm:ss)

Other conformers for this molecule (1-3 of 3)

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Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
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Compare All Topologies (3)RMSD Matrix (3)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) >
Compare 
850615 C8H7N3O2 5-amino-2,3-dihydrop ... 20 0 ATB 0.000 Compare with
854079 C8H7N3O2 5-amino-2,3-dihydrop ... 20 0 ATB 0.000 Compare with
48227 C8H7N3O2 5-amino-2,3-dihydrop ... 20 0 ATB 0.467 Compare with
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Similar compounds (1-2 of 2)

Molid > Formula  Iupac  Atoms  Charge  Curation 
850615 C8H7N3O2 5-amino-2,3-dihydrop ... 20 0 ATB
854079 C8H7N3O2 5-amino-2,3-dihydrop ... 20 0 ATB
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