C30H45N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1XFL
FormulaC30H45N3O2
IUPAC InChI Key
JTZVFMSEHYPHPL-LDVROUIZSA-N
IUPAC InChI
InChI=1S/C30H46N3O2/c1-22(2)25-13-10-12-24(18-25)20-31-21-29(34)28-17-23(3)11-8-6-4-5-7-9-14-27-19-26(15-16-32-27)30(35)33-28/h10,12-13,16,18-19,22-23,28-29,31,34H,4-9,11,14-15,17,20-21H2,1-3H3,(H,33,35)/t23-,28+,29-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1CCCCCCCCC2=[N]=CCC(=C2)C(=O)N[C@@H](C1)[C@@H](CNCc1cccc(c1)C(C)C)O
Number of atoms80
Net Charge0
Forcefieldmultiple
Molecule ID338015
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:08:12 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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