C24H29N7O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QXSB
FormulaC24H29N7O
IUPAC InChI Key
WKRRZUSILRUBHC-LJQANCHMSA-N
IUPAC InChI
InChI=1S/C24H30N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-6,8-12,15-16,19,26,28,32H,4,7,13-14H2,1-3H3/t19-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H](N[C]1=[N]=C(NCc2ccc(C3=[N]=CC=CC3)cc2)C2=[N]=CN(C2=[N]=1)C(C)C)CC
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID313936
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:05:14 (hh:mm:ss)

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