OracetBlue2R | C20H14N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KIMS
FormulaC20H14N2O2
IUPAC InChI Key
XUDJOVURIXHNRW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H14N2O2/c21-15-10-11-16(22-12-6-2-1-3-7-12)18-17(15)19(23)13-8-4-5-9-14(13)20(18)24/h1-11,22H,21H2
IUPAC Name
1-amino-4-(phenylamino)anthracene-9,10-dione
Common NameOracetBlue2R
Canonical SMILES (Daylight)
O=C1c2ccccc2C(=O)c2c1c(ccc2N)Nc1ccccc1
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID21683
ChemSpider ID19232
Visibility Public
Molecule Tags amine I amine II ketone Marenich et al.

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 Time3 days, 21:25:11 (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 -66.0 +/- 1.3 kJ.mol-1
Experimental Solvent water
Experimental Value -31.0 +/- 4.2 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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