C70H12O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KK4O
FormulaC70H12O2S
IUPAC InChI Key
QBELRUBOEORYST-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C70H12O2S/c1-72-9(71)5-2-6-70(8-4-3-7-73-8)68-64-57-50-38-30-21-12-10-11-13-16(12)25-32(30)40-41-33(25)31-22(13)24-20-15(11)18-17-14(10)19-23(21)36(38)44-42-28(19)26(17)34-35-27(18)29(20)43-45-37(24)39(31)51-53(41)62(61(64)52(40)50)65-58(51)56(45)60-49(43)47(35)54-46(34)48(42)59(55(44)57)66(68)63(54)67(60)69(65)70/h3-4,7H,2,5-6H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)CCCC1(c2cccs2)c2c3c4c5c6c2c2c7c8c1c1c3c3c9c4c4c5c5c%10c6c2c2c6c7c7c8c8c1c1c3c3c9c9c4c4c5c5c%10c2c2c6c6c7c7c8c1c1c3c3c9c4c4c5c2c2c6c7c1c3c42
Number of atoms85
Net Charge0
Forcefieldmultiple
Molecule ID248545
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) >500 500 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 Time0:06:03 (hh:mm:ss)

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