C33H45N3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6FV4
FormulaC33H45N3O4
IUPAC InChI Key
CELZCSIGFRHEJG-AJQTZOPKSA-N
IUPAC InChI
InChI=1S/C33H45N3O4/c1-6-13-35-29-16-26(22-39-4)15-28(19-29)33(38)36-31(18-24-9-8-12-30(17-24)40-5)32(37)21-34-20-25-10-7-11-27(14-25)23(2)3/h7-12,14-17,19,23,31-32,34-35,37H,6,13,18,20-22H2,1-5H3,(H,36,38)/t31-,32+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCNc1cc(COC)cc(c1)C(=O)N[C@H]([C@@H](CNCc1cccc(c1)C(C)C)O)Cc1cccc(c1)OC
Number of atoms85
Net Charge0
Forcefieldmultiple
Molecule ID338043
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 Time0:10:26 (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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