C60H60 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZQ1G
FormulaC60H60
IUPAC InChI Key
YQYDAQAAMDZRAA-KANFWIOQSA-N
IUPAC InChI
InChI=1S/C60H60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59/h1-60H/t1-,2+,3-,4+,5+,6-,7-,8+,9+,10-,11-,12+,13-,14+,15-,16+,17+,18-,19+,20-,21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-,34+,35-,36+,37+,38-,39-,40+,41-,42+,43+,44-,45+,46-,47-,48+,49+,50-,51-,52+,53-,54+,55+,56-,57+,58+,59-,60-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[C@@H]12[C@@H]3[C@@H]4[C@@H]5[C@H]2[C@@H]2[C@@H]6[C@@H]7[C@H]1[C@@H]1[C@@H]8[C@H]3[C@@H]3[C@@H]9[C@H]4[C@@H]4[C@@H]%10[C@H]5[C@@H]5[C@H]2[C@@H]2[C@H]6[C@@H]6[C@@H]%11[C@H]7[C@H]1[C@@H]1[C@@H]7[C@H]8[C@H]3[C@@H]3[C@@H]8[C@H]9[C@H]4[C@@H]4[C@@H]9[C@H]%10[C@H]5[C@@H]5[C@H]2[C@@H]2[C@H]6[C@@H]6[C@H]%11[C@H]1[C@@H]1[C@H]7[C@H]3[C@@H]3[C@H]8[C@H]4[C@@H]4[C@H]9[C@H]5[C@H]2[C@@H]2[C@H]6[C@H]1[C@H]3[C@H]42
Number of atoms120
Net Charge0
Forcefieldmultiple
Molecule ID327858
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:06:52 (hh:mm:ss)

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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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