C13H15NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1T71
FormulaC13H15NO4
IUPAC InChI Key
GAGNHCLRQLUYCQ-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C13H15NO4/c1-17-10-2-3-11-8(4-10)5-12(18-11)9(7-14)6-13(15)16/h2-5,9H,6-7,14H2,1H3,(H,15,16)/t9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC[C@@H](c1cc2c(o1)ccc(c2)OC)CC(=O)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID233987
ChEMBL ID 162716
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 Time29 days, 5:03:59 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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