FR236913 | C24H26N6O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)75XE
FormulaC24H26N6O3
IUPAC InChI Key
MAFMUIWKELVPTM-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C24H27N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,16,20,31H,9,11,13-15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1
IUPAC Name
Common NameFR236913
Canonical SMILES (Daylight)
NC(=O)C1=[N]=CN(C1)[C@H](CCn1c2c(ccc(c2)NC(=O)NCc2ccccc2)cc1)CO
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID313656
ChemSpider ID394602
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 Time0:08:46 (hh:mm:ss)

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