C31H61N9O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_N56
FormulaC31H61N9O3
IUPAC InChI Key
SDBCHPOURTWFEO-UIOOFZCWSA-N
IUPAC InChI
InChI=1S/C31H62N9O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-35-27(41)25-20-19-24-37-30(34)40-28(42)26(39-31(43)38-25)21-18-23-36-29(32)33/h25-26,36H,2-24,32-33H2,1H3,(H,35,41)(H2,38,39,43)(H3,34,37,40,42)/t25-,26-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCCNC(=N)NC(=O)[C@@H](NC(=O)N1)CCCNC(=[NH2])N
Number of atoms104
Net Charge0
Forcefieldmultiple
Molecule ID6666
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:39:05 (hh:mm:ss)

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