C16H25N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0GJI
FormulaC16H25N5
IUPAC InChI Key
IOPOATWEAHOFOA-RQJABVFESA-N
IUPAC InChI
InChI=1S/C16H25N5/c1-17-13-5-7-21(10-13)15-4-6-18-16(20-15)19-14-9-11-2-3-12(14)8-11/h4,6,11-14,17,19H,2-3,5,7-10H2,1H3/t11-,12+,13-,14+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN[C@@H]1CCN(C1)[C]1=CC=[N]=[C](=[N]=1)N[C@H]1C[C@H]2C[C@@H]1CC2
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960648
ChEMBL ID 3393547
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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Data

Current Processing StateCompleted
Total Processing Time1:26:05 (hh:mm:ss)

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