C105H110N10O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BOXZ
FormulaC105H110N10O10
IUPAC InChI Key
WMKHYZYMPOMGCF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C105H120N10O10/c1-11-31-106(32-12-1)51-61-116-96-76-87-72-89-79-101(121-66-56-111-41-21-6-22-42-111)91(81-100(89)120-65-55-110-39-19-5-20-40-110)74-93-83-105(125-70-60-115-49-29-10-30-50-115)95(85-104(93)124-69-59-114-47-27-9-28-48-114)75-94-84-102(122-67-57-112-43-23-7-24-44-112)92(82-103(94)123-68-58-113-45-25-8-26-46-113)73-90-80-98(118-63-53-108-35-15-3-16-36-108)88(78-99(90)119-64-54-109-37-17-4-18-38-109)71-86(96)77-97(87)117-62-52-107-33-13-2-14-34-107/h11-50,76-85H,1-10,51-75H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C(Oc1cc2Cc3cc(OCCN4C=CCC=C4)c(cc3OCCN3C=CCC=C3)Cc3cc(OCCN4C=CCC=C4)c(cc3OCCN3C=CCC=C3)Cc3c(cc(Cc4c(cc(Cc1cc2OCCN1C=CCC=C1)c(OCCN1C=CCC=C1)c4)OCCN1C=CCC=C1)c(OCCN1C=CCC=C1)c3)OCCN1C=CCC=C1)CN1C=CCC=C1
Number of atoms235
Net Charge10
Forcefieldmultiple
Molecule ID1741623
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time1:06:01 (hh:mm:ss)

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