C66O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VCVB
FormulaC66O8
IUPAC InChI Key
CWRQUBZFWGGZAH-WKHLONOFSA-N
IUPAC InChI
InChI=1S/C66H60O8/c67-57(68)65(58(69)70)61-49-33-17-1-2-18-9(17)10-19-5-6-20(10)36-34(18)50-42-26(2)14-13-25(1)41(49)43-27(13)3-4-22-11-12-23-7-8-24(12)40-39(22)54(44(42)28(4)14)64-56(40)48-32(8)16(30(6)47(48)53(36)62(50,64)66(64,59(71)72)60(73)74)15-29(5)45(51(61)35(19)33)46(31(7)15)55-38(23)37(21(3)11)52(43)63(55,61)65/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]2[C@@H]2[C@@H]8[C@H]3[C@@H]3[C@H]1[C@H]1[C@H]9[C@@H]3[C@H]3[C@@H]8[C@H]8[C@H]%10[C@@H]2[C@H]2[C@@H]7[C@H]7[C@@H]4[C@H]4[C@@H]6[C@H]6[C@H]%11[C@@H]5[C@@H]1[C@@H]1[C@H]%11[C@@H]5[C@@H]%11[C@H]6[C@H]4[C@@H]4[C@H]7[C@@H]6[C@H]2[C@H]%10[C@@H]2[C@@H]7[C@H]8[C@H]3[C@@H]3[C@H]9[C@H]1[C@H]1[C@@H]3[C@@H]7[C@@]37[C@@H]2[C@@H]6[C@@H]4[C@@H]%11[C@]3([C@@H]51)C7(C(=O)O)C(=O)O
Number of atoms74
Net Charge-4
Forcefieldmultiple
Molecule ID335498
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 Time0:06:52 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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