(9,10-Dioxo-9,10-dihydro-2-anthracenyl)methylmethylcarbamate | C17H13NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6T0K
FormulaC17H13NO4
IUPAC InChI Key
RLQCYURZRNTTRU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H13NO4/c1-18-17(21)22-9-10-6-7-13-14(8-10)16(20)12-5-3-2-4-11(12)15(13)19/h2-8H,9H2,1H3,(H,18,21)
IUPAC Name
Common Name(9,10-Dioxo-9,10-dihydro-2-anthracenyl)methylmethylcarbamate
Canonical SMILES (Daylight)
CNC(=O)OCc1cc2c(cc1)C(=O)c1ccccc1C2=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304169
ChemSpider ID23119857
ChEMBL ID 21746
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 Time1 day, 19:56:32 (hh:mm:ss)

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Calculated Solvation Free Energy

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