C81H30O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IB0D
FormulaC81H30O12
IUPAC InChI Key
ISXVVBABCDOKCY-QVNRZSSYSA-N
IUPAC InChI
InChI=1S/C81H84O12/c1-7-88-67(82)79(68(83)89-8-2)73-55-33-20-14-13-15-22-17-21(14)34(55)43-30(17)49-51-52-50-31-18-24-26-28-27-25(39(33)56(73)40(28)38(24)60(50)74(73,79)61(43)52)23-16(20)19(13)35-45-29(15)46-36(22)59(49)75-62(51)44(31)48-32(18)47-42(26)58-41(27)37(23)57(35)76-63(45)53-54(64(47)77(58,76)81(76,71(86)92-11-5)72(87)93-12-6)66(48)78(75,65(46)53)80(75,69(84)90-9-3)70(85)91-10-4/h13-66H,7-12H2,1-6H3/t13-,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-,61+,62+,63-,64+,65+,66-,73+,74+,75+,76+,77-,78-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C1(C(=O)OCC)[C@]23[C@@]41[C@H]1[C@H]5[C@H]6[C@@H]3[C@H]3[C@H]7[C@@H]2[C@H]2[C@H]8[C@@H]4[C@H]4[C@@H]1[C@H]1[C@H]9[C@@H]5[C@H]5[C@@H]6[C@H]6[C@@H]3[C@]3%10[C@]%11([C@@H]7[C@H]7[C@@H]2[C@H]2[C@@H]8[C@H]8[C@@H]4[C@H]4[C@@H]1[C@]1%12[C@@H]9[C@H]9[C@@H]5[C@H]5[C@@H]6[C@@H]%10[C@H]6[C@H]%10[C@@H]%11[C@@H]7[C@H]7[C@@H]2[C@H]2[C@@H]8[C@@H]4[C@H]4[C@]%12(C1(C(=O)OCC)C(=O)OCC)[C@H]1[C@@H]9[C@@H]5[C@@H]6[C@H]5[C@@H]%10[C@@H]7[C@@H]2[C@@H]4[C@@H]15)C3(C(=O)OCC)C(=O)OCC
Number of atoms123
Net Charge0
Forcefieldmultiple
Molecule ID341181
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time0:29:13 (hh:mm:ss)

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