C114H30 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1YL2
FormulaC114H30
IUPAC InChI Key
VFOWBIQKCXICNE-XZWNQXHVSA-N
IUPAC InChI
InChI=1S/C114H40/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/h1-10,13,16-17,19-30,92-93,107-108,110H,11-12,14-15,18H2/t92-,93-,107-,108-,110-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1c2c3c4c(CC=C3)c3c5c6c(cc3)c3c7c(CC=C3)c3c8c9c(cc3)c3c%10c(CC=C3)c3c%11c%12c(cc3)c3c%13c(CC=C3)c3c%14c%15c(cc3)c3c%16c(C=CC3)c3c%17c%18c(cc3)c3c%19c(ccc3)c(c3c2c2[C@H]%20c%21c%22[C@@H](c%18c%19c3%21)c3c%18c(c%15c%16c%173)c3c%14c%13c%12c%12[C@H]3C3=C%13C%14=c%15c(c(=C%20[C@H]%14c%22c%183)c5c42)c6c7c8c%15c2[C@H]%13c%12c%11c%10c92)c1
Number of atoms144
Net Charge0
Forcefieldmultiple
Molecule ID320410
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:03:07 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation