C180H362N60O31 | MD Topology | NMR | X-Ray

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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.

Angles
Dihedrals

Data

Current Processing StateTemplate
Total Processing TimeNA (hh:mm:ss)

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UO0J
FormulaC180H362N60O31
IUPAC InChI Key
XZJYGUHKNJHXIT-PKQNNENOSA-N
IUPAC InChI
InChI=1S/C180H362N60O31/c181-91-31-1-61-121(182)151(241)212-92-32-2-62-122(183)152(242)213-93-33-3-63-123(184)153(243)214-94-34-4-64-124(185)154(244)215-95-35-5-65-125(186)155(245)216-96-36-6-66-126(187)156(246)217-97-37-7-67-127(188)157(247)218-98-38-8-68-128(189)158(248)219-99-39-9-69-129(190)159(249)220-100-40-10-70-130(191)160(250)221-101-41-11-71-131(192)161(251)222-102-42-12-72-132(193)162(252)223-103-43-13-73-133(194)163(253)224-104-44-14-74-134(195)164(254)225-105-45-15-75-135(196)165(255)226-106-46-16-76-136(197)166(256)227-107-47-17-77-137(198)167(257)228-108-48-18-78-138(199)168(258)229-109-49-19-79-139(200)169(259)230-110-50-20-80-140(201)170(260)231-111-51-21-81-141(202)171(261)232-112-52-22-82-142(203)172(262)233-113-53-23-83-143(204)173(263)234-114-54-24-84-144(205)174(264)235-115-55-25-85-145(206)175(265)236-116-56-26-86-146(207)176(266)237-117-57-27-87-147(208)177(267)238-118-58-28-88-148(209)178(268)239-119-59-29-89-149(210)179(269)240-120-60-30-90-150(211)180(270)271/h121-150H,1-120,181-211H2,(H,212,241)(H,213,242)(H,214,243)(H,215,244)(H,216,245)(H,217,246)(H,218,247)(H,219,248)(H,220,249)(H,221,250)(H,222,251)(H,223,252)(H,224,253)(H,225,254)(H,226,255)(H,227,256)(H,228,257)(H,229,258)(H,230,259)(H,231,260)(H,232,261)(H,233,262)(H,234,263)(H,235,264)(H,236,265)(H,237,266)(H,238,267)(H,239,268)(H,240,269)(H,270,271)/t121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N)N
Number of atoms633
Net Charge30
Forcefieldmultiple
Molecule ID714598
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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