1-Amino-4-anilino-2-bromoanthraquinone | C20H13BrN2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8059
FormulaC20H13BrN2O2
IUPAC InChI Key
BMIJUARACLJZMP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H13BrN2O2/c21-14-10-15(23-11-6-2-1-3-7-11)16-17(18(14)22)20(25)13-9-5-4-8-12(13)19(16)24/h1-10,23H,22H2
IUPAC Name
1-amino-2-bromo-4-(phenylamino)anthracene-9,10-dione
Common Name1-Amino-4-anilino-2-bromoanthraquinone
Canonical SMILES (Daylight)
Brc1cc(Nc2ccccc2)c2c(c1N)C(=O)c1c(C2=O)cccc1
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID1984
ChemSpider ID66682
Visibility Public
Molecule Tags amine I amine II bromophenyl ketone SAMPL1

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:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent SPC water
Result -55.5 +/- 0.9 kJ.mol-1
Experimental Solvent water
Experimental Value -31.0 +/- 8.0 kJ.mol-1
ATB Version 3.0
Completion Date 2018-10-12

Solvation Free Energy Plot

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Calculated Solvation Free Energy

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