C67H10O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4B1Y
FormulaC67H10O4
IUPAC InChI Key
JBJAEUONJLPFFZ-HOAYPZFFSA-N
IUPAC InChI
InChI=1S/C67H10O4/c1-3-70-63(68)67(64(69)71-4-2)65-59-51-43-33-23-15-7-5-6-9-13-11(7)19-27-21(13)31-25-17(9)18-10(6)14-12-8(5)16(15)24-30-20(12)28-22(14)32-26(18)36-35(25)45-39(31)49-41(27)47(37(43)29(19)23)55(59)57(49)61-53(45)54-46(36)40(32)50-42(28)48-38(30)44(34(24)33)52(51)60(65)56(48)58(50)62(54)66(61,65)67/h3-4H2,1-2H3/t65-,66+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(OCC)C1(C(=O)OCC)[C@]23c4c5c6c7c8c4c4c2c2c9c%10c4c4c8c8c%11c%12c%13c%14c%11c4c%10c4c%14c%10c%11c%13c%13c%14c%12c(c78)c7c6c6c8c(c%147)c7c%13c%11c%11c%12c%10c4c9c4c2c2c9c(c%124)c%11c7c8c9c(c56)[C@@]132
Number of atoms81
Net Charge0
Forcefieldmultiple
Molecule ID335507
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 Time0:08:51 (hh:mm:ss)

Other conformers for this molecule (1-1 of 1)

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