C29H37N7O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SSDG
FormulaC29H37N7O
IUPAC InChI Key
MEAVRBYWAAMONB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C29H38N7O/c1-3-10-22(11-4-1)28-33-34-29(37-28)27-31-25-13-6-5-12-24(25)26(32-27)30-16-9-17-35-20-14-23(15-21-35)36-18-7-2-8-19-36/h1,3-6,10-13,23-24,30,35-36H,2,7-9,14-21H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1CC[NH](CC1)[C@@H]1CC[NH](CC1)CCCNC1=[N]=[C](=[N]=C2[C@@H]1C=CC=C2)c1nnc(o1)c1ccccc1
Number of atoms74
Net Charge2
Forcefieldmultiple
Molecule ID597150
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 Time0:08:45 (hh:mm:ss)

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