C11H18ClN5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UR7
FormulaC11H18ClN5O3
IUPAC InChI Key
OPLFUXARUMGIFO-ZETCQYMHSA-N
IUPAC InChI
InChI=1S/C11H18ClN5O3/c12-10-15-8(4-6-18)16-11(17-10)14-5-2-1-3-7(13)9(19)20/h7,14,18H,1-6,13H2,(H,19,20)/t7-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCC[C]1=[N]=[C](=[N]=[C](=[N]=1)Cl)NCCCC[C@@H](C(=O)O)N
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID16531
Visibility Public
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Format

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1H NMR Spectrum

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time16 days, 5:40:56 (hh:mm:ss)

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