C159H182O60 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)41YX
FormulaC159H182O60
IUPAC InChI Key
OXXVOHCLRVRYIL-RDOVOBRASA-N
IUPAC InChI
InChI=1S/C159H182O60/c1-186-108-39-76(135(174)93(60-160)74-22-28-102-89(34-74)95(62-162)149(214-102)87-54-119(196-11)154(206-21)126(57-87)216-156-120(197-12)47-83(48-121(156)198-13)141(180)131(68-168)209-103-29-23-75(38-100(103)172)94(61-161)136(175)82-45-114(192-7)145(184)115(46-82)215-155-124(201-16)55-88(56-125(155)202-17)151-99(64-164)159(158(219-151)101(173)65-165)58-127(203-18)146(185)128(59-159)204-19)24-30-104(108)210-129(66-166)137(176)77-26-32-106(110(41-77)188-3)213-133(70-170)142(181)84-49-122(199-14)157(123(50-84)200-15)217-134(71-171)140(179)81-36-91(144(183)113(44-81)191-6)90-35-80(43-112(190-5)143(90)182)139(178)132(69-169)212-105-31-25-78(40-109(105)187-2)138(177)130(67-167)211-107-33-27-79(42-111(107)189-4)147-97-72-208-148(98(97)73-207-147)85-37-92-96(63-163)150(218-152(92)116(51-85)193-8)86-52-117(194-9)153(205-20)118(53-86)195-10/h22-59,93-99,101,129-142,147-151,158,160-184H,60-73H2,1-21H3/t93-,94-,95+,96-,97-,98-,99-,101-,129+,130-,131-,132+,133+,134+,135-,136-,137-,138-,139-,140-,141-,142+,147+,148+,149+,150+,151-,158+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1c2cc(cc(c2O[C@H]1c1cc(OC)c(OC)c(OC)c1)OC)[C@H]1[C@@H]2CO[C@H]([C@@H]2CO1)c1ccc(c(c1)OC)O[C@@H]([C@H](O)c1ccc(c(c1)OC)O[C@H]([C@H](O)c1cc(c(c(c1)c1cc(cc(c1O)OC)[C@@H](O)[C@@H](Oc1c(cc(cc1OC)[C@H](O)[C@@H](Oc1c(OC)cc(cc1)[C@@H](O)[C@@H](Oc1c(cc(cc1)[C@@H](O)[C@@H](c1ccc2c(c1)[C@@H]([C@@H](O2)c1cc(c(c(Oc2c(cc(cc2OC)[C@@H](O)[C@H](Oc2ccc([C@@H](CO)[C@H](O)c3cc(c(c(Oc4c(cc(cc4OC)[C@H]4O[C@H]([C@]5([C@@H]4CO)C=C(OC)C(=O)C(=C5)OC)[C@H](O)CO)OC)c3)O)OC)cc2O)CO)OC)c1)OC)OC)CO)CO)OC)CO)CO)OC)CO)O)OC)CO)CO
Number of atoms401
Net Charge0
Forcefieldmultiple
Molecule ID330877
Visibility Public
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Force Field Parameters

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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 Time15:26:02 (hh:mm:ss)

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