C16H22N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CCH6
FormulaC16H22N5O
IUPAC InChI Key
STWRPGZDJCQTMS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H23N5O/c1-11-4-5-14-17-12(2)15(21(14)10-11)16(22)19-18-13-6-8-20(3)9-7-13/h4-5,10,15,20H,6-9H2,1-3H3,(H,19,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1CCC(=NNC(=O)[C@H]2C(=[N]=c3n2cc(C)cc3)C)CC1
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1727290
ChEMBL ID 1495452
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time21:08:25 (hh:mm:ss)

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