C102H156Cl50 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JA2B
FormulaC102H156Cl50
IUPAC InChI Key
CDQCAKOTYMUUMH-STWCWSKCSA-N
IUPAC InChI
InChI=1S/C102H156Cl50/c1-3-54(104)5-56(106)7-58(108)9-60(110)11-62(112)13-64(114)15-66(116)17-68(118)19-70(120)21-72(122)23-74(124)25-76(126)27-78(128)29-80(130)31-82(132)33-84(134)35-86(136)37-88(138)39-90(140)41-92(142)43-94(144)45-96(146)47-98(148)49-100(150)51-102(152)52-101(151)50-99(149)48-97(147)46-95(145)44-93(143)42-91(141)40-89(139)38-87(137)36-85(135)34-83(133)32-81(131)30-79(129)28-77(127)26-75(125)24-73(123)22-71(121)20-69(119)18-67(117)16-65(115)14-63(113)12-61(111)10-59(109)8-57(107)6-55(105)4-53(2)103/h53-102H,3-52H2,1-2H3/t53-,54+,55-,56+,57-,58+,59-,60+,61-,62+,63-,64+,65-,66+,67-,68+,69-,70+,71-,72+,73-,74+,75-,76+,77-,78+,79-,80+,81-,82+,83-,84+,85-,86+,87-,88+,89-,90+,91-,92+,93-,94+,95-,96+,97-,98+,99-,100+,101-,102+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](Cl)C)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
Number of atoms308
Net Charge0
Forcefieldmultiple
Molecule ID331846
Visibility Public
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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 Time3:52:17 (hh:mm:ss)

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