C30H44O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OVH2
FormulaC30H44O5
IUPAC InChI Key
KTMCGJGORRSIGX-MVDILKBCSA-N
IUPAC InChI
InChI=1S/C30H44O5/c1-18-7-9-23(34-26(18)32)19(2)21-12-15-29(6)22-8-10-24-27(3,4)35-25(31)13-16-30(24,33)17-20(22)11-14-28(21,29)5/h7,19,21,23-24,33H,8-17H2,1-6H3/t19-,21-,23+,24-,28+,29-,30+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1(OC(=O)CC[C@]2([C@@H]1CCC1=C(C2)CC[C@@]2([C@]1(C)CC[C@@H]2[C@H]([C@H]1OC(=O)C(=CC1)C)C)C)O)C
Number of atoms79
Net Charge0
Forcefieldmultiple
Molecule ID332103
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 Time0:10:02 (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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