C16H19ClN4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HDE9
FormulaC16H19ClN4O3
IUPAC InChI Key
IYSLCCRFNOIFHH-NSHDSACASA-N
IUPAC InChI
InChI=1S/C16H20ClN4O3/c1-11(13-7-4-3-5-8-13)18-14(22)9-6-10-20-12(2)15(17)16(19-20)21(23)24/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,18,22)(H,23,24)/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C@H](c1ccccc1)C)CCCn1nc(c(c1C)Cl)[N+](=O)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727314
ChEMBL ID 1496023
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time22:16:04 (hh:mm:ss)

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