C24H25N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J1SL
FormulaC24H25N5O
IUPAC InChI Key
BWIRCJGWKOKLOA-BJQOMGFOSA-N
IUPAC InChI
InChI=1S/C24H26N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16,21,27H,11-12H2,1-2H3,(H2,25,30)/t16-,21?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=O)CCc1cc(ccc1)N1N=C(C)[C@@H]2C=[N]=C(C=C12)N[C@H](c1ccccc1)C
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID313665
Visibility Public
Molecule Tags

Format

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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 Time1:50:05 (hh:mm:ss)

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