C15H14NO6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PJXR
FormulaC15H14NO6
IUPAC InChI Key
BKTYCTUBDJNJLN-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C15H15NO6/c1-8-5-14(18)22-12-6-10(3-4-11(8)12)21-7-13(17)16-9(2)15(19)20/h3-6,9H,7H2,1-2H3,(H,16,17)(H,19,20)/t9-/m0/s1
IUPAC Name
(2S)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
Common Name
Canonical SMILES (Daylight)
O=C(N[C@H](C(=O)O)C)COc1ccc2c(c1)oc(=O)cc2C
Number of atoms36
Net Charge-1
Forcefieldmultiple
Molecule ID365397
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, 1:40:11 (hh:mm:ss)

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Calculated Solvation Free Energy

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