C11H13N3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FGCX
FormulaC11H13N3O4
IUPAC InChI Key
UHOHJYMZSNMJPK-IUCAKERBSA-N
IUPAC InChI
InChI=1S/C11H14N3O4/c1-6-2-9(18-11(6)17)14-4-7(13-5-14)3-8(12)10(15)16/h2,5,8-9H,3-4,12H2,1H3,(H,15,16)/t8-,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@H](CC1=[N]=CN(C1)[C@H]1OC(=O)C(=C1)C)N
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID699029
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 Time16:39:05 (hh:mm:ss)

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