C127H150N16O26 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WQB1
FormulaC127H150N16O26
IUPAC InChI Key
RJBLRWNHOZKWBZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C127H150N16O26/c1-97(144)129(77-62-123(160)161)83-109(146)131(68-53-99-34-14-3-15-35-99)85-111(148)136(73-58-104-44-24-8-25-45-104)89-119(156)141(79-64-125(164)165)94-116(153)133(70-55-101-38-18-5-19-39-101)87-113(150)138(75-60-106-48-28-10-29-49-106)91-121(158)143(81-66-127(168)169)96-118(155)135(72-57-103-42-22-7-23-43-103)88-114(151)139(76-61-107-50-30-11-31-51-107)92-122(159)142(80-65-126(166)167)95-117(154)134(71-56-102-40-20-6-21-41-102)86-112(149)137(74-59-105-46-26-9-27-47-105)90-120(157)140(78-63-124(162)163)93-115(152)132(69-54-100-36-16-4-17-37-100)84-110(147)130(82-108(128)145)67-52-98-32-12-2-13-33-98/h2-51H,52-96H2,1H3,(H2,128,145)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCN(C(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN(C(=O)C)CCC(=O)O)CCc1ccccc1)CCc1ccccc1)CCC(=O)O)CCc1ccccc1)CCc1ccccc1)CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N)CCc1ccccc1)CCc1ccccc1)CCC(=O)O)CCc1ccccc1)CCc1ccccc1)CCC(=O)O)CCc1ccccc1)CCc1ccccc1
Number of atoms319
Net Charge0
Forcefieldmultiple
Molecule ID2022650
Visibility Public
Molecule Tags

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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:

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Current Processing StateCompleted
Total Processing Time4:22:07 (hh:mm:ss)

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