C66O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7JVY
FormulaC66O8
IUPAC InChI Key
ZZDZCKZGPIFXHK-QQLQHRBESA-N
IUPAC InChI
InChI=1S/C66H60O8/c67-57(68)65(58(69)70)61-50-39-29-19-9-3-1-2-7-13(9)23(29)33-25-15(7)16-8(2)14-10-4(1)6-5(3)11-17-18-12(6)22-20(10)30-24(14)34-26(16)36-35(25)45(43(33)50)54-55-46(36)44(34)51-40(30)42-32(22)28(18)38-37-27(17)31(21(11)19)41(39)52(61)47(37)49-48(38)53(42)62(51)64(55,56(49)63(54,61)65)66(62,59(71)72)60(73)74/h1-56H,(H,67,68)(H,69,70)(H,71,72)(H,73,74)/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-,61-,62+,63+,64-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C1(C(=O)O)[C-]23[C-]41[C@H]1[C@H]5[C@H]6[C@@H]4[C@H]4[C@H]7[C@@H]3[C@@]38[C@H]9[C@@H]2[C@H]2[C@@H]1[C@@H]1[C@@H]%10[C@H]2[C@@H]2[C@H]9[C@@H]9[C@@H]%11[C@@]3(C8(C(=O)O)C(=O)O)[C@@H]3[C@H]7[C@@H]7[C@H]4[C@@H]4[C@H]6[C@@H]6[C@@H]8[C@H]5[C@H]1[C@H]1[C@@H]8[C@H]5[C@H]8[C@@H]6[C@@H]4[C@H]4[C@@H]7[C@H]6[C@@H]3[C@@H]%11[C@H]3[C@H]7[C@@H]9[C@@H]2[C@H]2[C@@H]%10[C@@H]1[C@@H]1[C@H]2[C@H]7[C@@H]2[C@H]3[C@H]6[C@H]4[C@H]8[C@@H]2[C@H]51
Number of atoms74
Net Charge-4
Forcefieldmultiple
Molecule ID335375
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 Time1:24:43 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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