C13H13N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1VK9
FormulaC13H13N3O3
IUPAC InChI Key
XKAYAFBLGLCWSY-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C13H13N3O3/c14-8-3-1-2-7-6-16(13(19)11(7)8)9-4-5-10(17)15-12(9)18/h1-3,9H,4-6,14H2,(H,15,17,18)/t9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CC[C@@H](C(=O)N1)N1Cc2c(C1=O)c(N)ccc2
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID2051516
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time5:40:01 (hh:mm:ss)

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