C66O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DVNZ
FormulaC66O8
IUPAC InChI Key
ZHAOMBHNQWTLEH-KMRYNNCBSA-N
IUPAC InChI
InChI=1S/C66H4O8/c67-57(68)65(58(69)70)61-49-35-25-14-5-1-2-4-9-3(1)10-7-12(5)20(25)31-23-16(7)27-18(10)29-22(9)30-19-11(4)8-13-6(2)15(14)26-21(13)32-24-17(8)28(19)40-44-34(24)46(42(32)50(61)36(26)35)56-48-47-53-43(33(23)45(41(31)49)55(47)64(56,61)65)39(27)51-37(29)38(30)52(40)63(54(44)48)62(51,53)66(63,59(71)72)60(73)74/h(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t61-,62-,63+,64+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C1(C(=O)O)[C@]23[C@]41c1c5c6c4c4c7c3c3c8c2c2c1c1c9c2c2c8c8c%10c3c3c7[C@]7%11c4c4c6c6c%12c5c1c1c%12c5c%12c6c4c4[C@]7(C%11(C(=O)O)C(=O)O)c6c3c%10c3c7c8c2c2c9c1c1c2c7c2c3c6c4c%12c2c51
Number of atoms74
Net Charge-4
Forcefieldmultiple
Molecule ID335497
ChemSpider ID23186978
Visibility Public
Molecule Tags

Format

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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:19:32 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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