C114H30 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1YL2
FormulaC114H30
IUPAC InChI Key
ONHCXQXDVGGGRC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C114H36/c1-7-31-43-19-21-45-33-9-2-11-35-47-23-25-49-37-13-4-15-39-51-27-29-53-41-17-6-18-42-54-30-28-52-40-16-5-14-38-50-26-24-48-36-12-3-10-34-46-22-20-44-32(8-1)55(31)73-79-61(43)63(45)81-74(56(33)35)83-65(47)67(49)85-76(58(37)39)87-69(51)71(53)89-78(60(41)42)90-72(54)70(52)88-77(59(38)40)86-68(50)66(48)84-75(57(34)36)82-64(46)62(44)80(73)92-94(82)105-96(84)98(86)107-100(88)102(90)108-101(89)99(87)106-97(85)95(83)104-93(81)91(79)103(92)109-110(104)112(106)114(108)113(107)111(105)109/h1-30,55-56,92,100-101,111H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=CC2=c3ccc4c5c3=C3C6=c7c8c(C(=C1)[C@H]26)ccc1c8c2c6c7c7[C@H]3c3c5c5c8c4cccc8c4c8c5c5c3[C@@H]3c7c7c6c6c9c2[C@H]2c1cccc2c1c9c2c9c6c6c7c7c3c3c5c5c8c(cc4)c4c8c5c5[C@H]3c3c7[C@@H]7c6c6c9c9c(c2cc1)cccc9c1c6c2c7c6c3c3c5c(c8ccc4)ccc3c3c6c(c2cc1)ccc3
Number of atoms144
Net Charge0
Forcefieldmultiple
Molecule ID320410
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) 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 Time0:03:07 (hh:mm:ss)

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