C193H40O26 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5E9W
FormulaC193H40O26
IUPAC InChI Key
KGJBQPYHEGWSFI-UQCGTBAFSA-N
IUPAC InChI
InChI=1S/C193H68O26/c194-181(195)55-15-42-30-4-8-35-75-65(191(214)215)26-53-79-63(189(210)211)23-50-48-21-57(183(198)199)69-33-6-2-29-28-1-5-32-68-56(182(196)197)18-46-47-20-60(186(204)205)72-37-10-9-36-71(55)108-95(42)135-123-84(30)88(35)128-155-115(75)105(53)147-160-120(79)104(50)143-139-99(48)111(69)152-126-86(33)82(29)122-121-81(28)85(32)125-151-112(68)101(46)141-144-102(47)110(72)148-129-89(37)90(36)130-150(108)177-153-113-70-34-7-3-31-43-16-62(188(208)209)78-52-25-67(193(218)219)77-41-14-13-40-76-66(192(216)217)27-54-80-64(190(212)213)24-51-49-22-61(187(206)207)74-38-11-12-39-73-59(185(202)203)19-44-45(17-58(70)184(200)201)98(113)138(168(135)177)137-97(44)109(73)149(173(128)163(123)137)134-94(39)91(38)131(167(147)174(134)155)154-114(74)100(49)140(170(143)180(154)160)142-103(51)119(80)159(179(152)169(139)142)146-106(54)116(76)156(172(122)166(126)146)132-92(40)93(41)133(164(125)161(121)132)157-117(77)107(52)145(171(141)178(151)157)158-118(78)96(43)136(175(148)176(144)158)124-83(31)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C1=C[C@@H]2C3=c4c5c6[C@@H]7[C@H]3[C@H]1c1ccc3c8c1C7=C1[C@@H]7C8=c8c9[C@H]3C(=Cc3c9c9c%10c8c8=C7[C@H]7c%11c1c6c1c6c5c5c%12c4c4c2ccc2c4c4[C@H]%12c%12c%13c5[C@@H]5c6cc(c1c%11C=CC7=C1c8c6c%10c7c8c9c9c3cc(C(=O)O)c3c9c9c8c8c%10c7C(=C[C@@H]([C@H]%10c7c%10c8c8c9c9c3ccc3c9c9c8c8c%10c(cc7)[C@@H]7c%10c8c8c9[C@@H]9c3ccc3[C@@H]%11C(=Cc%14c%15C[C@H]([C@@H]%16C%17=C[C@H]([C@H]2c2c4c4c%12c%12c([C@H]%13C(=C5)C(=O)O)ccc5c%12c%12c4c(c%172)c2[C@@H]%16c%15c4c%13c2c%12c2[C@H]5C(=Cc5c2c%13c2c%12c4c%14c%11c4[C@H]%12c%11c%12c2c5C[C@H]([C@@H]%12C(=C[C@H]7C(=O)O)c%10c%11c8c4c93)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@@H]6C(=C1)C(=O)O)C(=O)O)C(=O)O
Number of atoms259
Net Charge0
Forcefieldmultiple
Molecule ID303746
Visibility Public
Molecule Tags

Format

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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 Time5:53:14 (hh:mm:ss)

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