C14H12NO5P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)R79D
FormulaC14H12NO5P
IUPAC InChI Key
AQKQSOQOEDWWON-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14NO5P/c16-14(15-12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)20-21(17,18)19/h1-9H,10H2,(H,15,16)(H2,17,18,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccccc1)Cc1ccc(cc1)OP(=O)(O)O
Number of atoms33
Net Charge-2
Forcefieldmultiple
Molecule ID341292
ChEMBL ID 2431694
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, 12:38:10 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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