C21H31N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HJY3
FormulaC21H31N5O
IUPAC InChI Key
GURSYRUZTHMRSE-KCPQFBADSA-N
IUPAC InChI
InChI=1S/C21H32N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18,25H,4-15H2,(H,22,27)/t16-,17+,18-,21-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NCC[NH]1CCN(CC1)[C]1=NC=CC=[N]=1
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568884
ChEMBL ID 2111138
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 11:17:36 (hh:mm:ss)

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