C20H32O4P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2YWG
FormulaC20H32O4P
IUPAC InChI Key
HBMYXBYQLSQSRP-QMNUTNMBSA-N
IUPAC InChI
InChI=1S/C20H33O4P/c1-18-9-4-5-16(18)20(3)11-6-14-13-15(24-25(21,22)23)7-12-19(14,2)17(20)8-10-18/h4,9,14-17H,5-8,10-13H2,1-3H3,(H2,21,22,23)/t14-,15-,16+,17+,18-,19-,20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OP(=O)(O[C@H]1CC[C@]2([C@H](C1)CC[C@@]1([C@@H]2CC[C@]2([C@H]1CC=C2)C)C)C)O
Number of atoms57
Net Charge-1
Forcefieldmultiple
Molecule ID320788
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 Time0:02:16 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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