C160H98O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)U7S2
FormulaC160H98O16
IUPAC InChI Key
JGUMUABBOANQEJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C160H98O16/c1-2-5-99(6-3-1)131-68-69-132(162-131)102-12-14-103(15-13-102)135-72-73-136(164-135)106-20-22-107(23-21-106)139-76-77-140(166-139)110-28-30-111(31-29-110)143-80-81-144(168-143)114-36-38-115(39-37-114)147-84-85-148(170-147)118-44-46-119(47-45-118)151-88-89-152(172-151)122-52-54-123(55-53-122)155-92-93-156(174-155)126-60-62-127(63-61-126)159-96-97-160(176-159)129-66-64-128(65-67-129)158-95-94-157(175-158)125-58-56-124(57-59-125)154-91-90-153(173-154)121-50-48-120(49-51-121)150-87-86-149(171-150)117-42-40-116(41-43-117)146-83-82-145(169-146)113-34-32-112(33-35-113)142-79-78-141(167-142)109-26-24-108(25-27-109)138-75-74-137(165-138)105-18-16-104(17-19-105)134-71-70-133(163-134)101-10-8-100(9-11-101)130-7-4-98-161-130/h1-98H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[CH-]1=CC=C(C=C1)c1ccc(o1)c1ccc(cc1)C1=CC=[C-](O1)[C-]1=CC=C(C=C1)c1ccc(o1)c1ccc(cc1)C1=CC=[C-](O1)[C-]1=CC=C(C=C1)c1ccc(o1)c1ccc(cc1)C1=CC=[C-](O1)[C-]1=CC=C(C=C1)c1ccc(o1)c1ccc(cc1)C1=CC=[C-](O1)[C-]1=CC=C(C=C1)c1ccc(o1)c1ccc(cc1)C1=CC=[C-](O1)[C-]1=CC=C(C=C1)c1ccc(o1)c1ccc(cc1)C1=CC=[C-](O1)[C-]1=CC=C(C=C1)c1ccc(o1)c1ccc(cc1)C1=CC=[C-](O1)[C-]1=CC=C(C=C1)c1ccc(o1)c1ccc(cc1)C1=CC=[CH-]O1
Number of atoms274
Net Charge0
Forcefieldmultiple
Molecule ID326315
Visibility Public
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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) 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:

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Current Processing StateCompleted
Total Processing Time10:51:01 (hh:mm:ss)

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