C16H24N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1GYB
FormulaC16H24N3O2
IUPAC InChI Key
CRTZBYWFDXDTBQ-JHJMLUEUSA-N
IUPAC InChI
InChI=1S/C16H25N3O2/c1-11(5-4-8-17)18-14-10-13(20-2)9-12-6-7-15(21-3)19-16(12)14/h6-7,9-12,18H,4-5,8H2,1-3,17H3/t11-,12?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]CCC[C@H](NC1=CC(=C[C@H]2C1=[N]=C(OC)C=C2)OC)C
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1825985
ChEMBL ID 3302389
Visibility Public
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NMR Parameters

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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:53:40 (hh:mm:ss)

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