C34H54N6O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HYJ0
FormulaC34H54N6O12
IUPAC InChI Key
WPSUKRNLEMORHK-UJSOLTKRSA-N
IUPAC InChI
InChI=1S/C34H54N6O12/c1-16(2)13-23(34(51)24(43)15-36-27(20(6)52-34)30(46)35-7)38-31(47)25(18(4)41)40-32(48)26(19(5)42)39-29(45)17(3)28(44)37-22(33(49)50)14-21-11-9-8-10-12-21/h8-12,16-20,22-27,36,41-43,51H,13-15H2,1-7H3,(H,35,46)(H,37,44)(H,38,47)(H,39,45)(H,40,48)(H,49,50)/t17-,18-,19+,20-,22-,23-,24+,25-,26-,27-,34+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](C)C(=O)N[C@H](C(=O)O)Cc1ccccc1)[C@H](O)C)C(=O)N[C@H]([C@]1(O)[C@H](O)CN[C@H](C(=O)NC)[C@@H](O1)C)CC(C)C
Number of atoms106
Net Charge0
Forcefieldmultiple
Molecule ID330917
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 Time0:10:09 (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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