C28H29N7O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)30ZI
FormulaC28H29N7O
IUPAC InChI Key
TVBMTLBBXJLMHB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C28H31N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-10,12-13,18-19,23,32H,11,14-17,20H2,1H3,(H,31,36)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1cc(ccc1)N[C]1=[N]=C(CC=[N]=1)[C@H]1C=CC=[N]=C1
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID313637
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 Time0:15:46 (hh:mm:ss)

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