C33H43N3O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RMT6
FormulaC33H43N3O5
IUPAC InChI Key
FDVKIPRAGDSNMT-XZWHSSHBSA-N
IUPAC InChI
InChI=1S/C33H43N3O5/c1-22(2)26-8-6-7-24(13-26)19-34-20-30(38)29-16-23-9-10-31(40-3)32(17-23)41-12-5-4-11-35-28-15-25(21-37)14-27(18-28)33(39)36-29/h6-10,13-15,17-18,22,29-30,34-35,37-38H,4-5,11-12,16,19-21H2,1-3H3,(H,36,39)/t29-,30+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCc1cc2NCCCCOc3cc(C[C@H](NC(=O)c(c1)c2)[C@@H](CNCc1cccc(c1)C(C)C)O)ccc3OC
Number of atoms84
Net Charge0
Forcefieldmultiple
Molecule ID338039
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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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 Time0:08:30 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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