C130H236N16O47 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WPFD
FormulaC130H236N16O47
IUPAC InChI Key
HCNIHJZYFOYXKJ-ZPKREBPWSA-N
IUPAC InChI
InChI=1S/C130H238N16O47/c1-55(2)15-13-17-57(5)71-23-25-73-69-21-19-61-35-67(27-31-127(61,9)75(69)29-33-129(71,73)11)173-53-63-39-145(143-141-63)41-65(159)37-137-93-104(168)113(186-118-88(132)98(162)97(161)77(43-147)176-118)83(49-153)181-123(93)191-110-80(46-150)178-121(90(134)101(110)165)188-115-85(51-155)183-126(95(106(115)170)139-59(7)157)193-112-82(48-152)180-122(92(136)103(112)167)189-116-86(52-156)184-125(96(107(116)171)140-60(8)158)192-111-81(47-151)179-120(91(135)102(111)166)187-114-84(50-154)182-124(190-109-79(45-149)177-119(89(133)100(109)164)185-108-78(44-148)175-117(172)87(131)99(108)163)94(105(114)169)138-38-66(160)42-146-40-64(142-144-146)54-174-68-28-32-128(10)62(36-68)20-22-70-74-26-24-72(58(6)18-14-16-56(3)4)130(74,12)34-30-76(70)128/h55-126,137-144,147-172H,13-54,131-136H2,1-12H3/t57-,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-,103-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N[C@@H](O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O[C@H]2[C@@H](CO)O[C@H]([C@H]([C@H]2O)NC[C@H](CN2NN[C@@H](C2)CO[C@H]2CC[C@]3([C@@H](C2)CC[C@H]2[C@@H]3CC[C@]3([C@@H]2CC[C@@H]3[C@H](CCCC(C)C)C)C)C)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N[C@H](O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1NC[C@@H](CN1NN[C@H](C1)CO[C@H]1CC[C@]2([C@@H](C1)CC[C@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)O)N
Number of atoms429
Net Charge0
Forcefieldmultiple
Molecule ID24706
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 2000 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 Time34 days, 22:59:59 (hh:mm:ss)

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