C20H18N5O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I328
FormulaC20H18N5O6
IUPAC InChI Key
NIDUNDOTAOESBR-DWELJEQMSA-N
IUPAC InChI
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,12-13,15,18,20,25,29H,3,6,21H2,(H,23,28)(H,26,27)(H,30,31)/t12-,13-,15+,18-,20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@H](/N=C(/c1ccc(cc1)CC[C@@H]1C=[N]=[C]2=N[C@H](N[C@@H]([C@@H]12)O)N)\O)C#CC(=O)O
Number of atoms49
Net Charge-3
Forcefieldmultiple
Molecule ID697757
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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Data

Current Processing StateCompleted
Total Processing Time15:05:07 (hh:mm:ss)

Similar compounds (1-1 of 1)

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Experimental Solvation Free Energies (0-0 of 0)

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