C144H102N24O24 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q5N0
FormulaC144H102N24O24
IUPAC InChI Key
JRJULMSSLLMOTJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C144H102N24O24/c145-100-13-1-16-103(61-100)148-124(172)79-37-76(73-169)38-80(43-79)125(173)153-108-21-5-24-111(65-108)156-136(184)91-52-94-59-98(53-91)143(191)167-122-35-12-36-123(72-122)168-144(192)99-57-93(56-97(60-99)142(190)166-121-34-11-30-117(71-121)162-135(183)90-49-85(130(178)149-104-17-2-14-101(146)62-104)46-87(50-90)132(180)159-114-27-8-31-118(68-114)163-139(94)187)138(186)158-113-26-7-23-110(67-113)155-129(177)84-42-78(75-171)40-82(45-84)127(175)152-107-20-4-19-106(64-107)151-126(174)81-39-77(74-170)41-83(44-81)128(176)154-109-22-6-25-112(66-109)157-137(185)92-54-95-58-96(55-92)141(189)165-120-33-10-29-116(70-120)161-134(182)89-48-86(131(179)150-105-18-3-15-102(147)63-105)47-88(51-89)133(181)160-115-28-9-32-119(69-115)164-140(95)188/h1-75H,145-147H2,(H,148,172)(H,149,178)(H,150,179)(H,151,174)(H,152,175)(H,153,173)(H,154,176)(H,155,177)(H,156,184)(H,157,185)(H,158,186)(H,159,180)(H,160,181)(H,161,182)(H,162,183)(H,163,187)(H,164,188)(H,165,189)(H,166,190)(H,167,191)(H,168,192)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=Cc1cc(cc(c1)C(=[O-])Nc1cccc(c1)NC(=[O-])c1cc2cc(c1)C(=[O-])Nc1cccc(c1)NC(=[O-])c1cc(cc(c1)C(=[O-])Nc1cc(NC(=[O-])c3cc(C(=[O-])Nc4cc(NC2=[O-])ccc4)cc(c3)C(=[O-])Nc2cccc(c2)N)ccc1)C(=[O-])Nc1cccc(c1)NC(=[O-])c1cc(C=O)cc(c1)C(=[O-])Nc1cccc(c1)N)C(=[O-])Nc1cccc(c1)NC(=[O-])c1cc(C=O)cc(c1)C(=[O-])Nc1cccc(c1)NC(=[O-])c1cc2cc(c1)C(=[O-])Nc1cccc(c1)NC(=[O-])c1cc(C(=[O-])Nc3cc(NC2=[O-])ccc3)cc(c1)C(=[O-])Nc1cccc(c1)N
Number of atoms294
Net Charge0
Forcefieldmultiple
Molecule ID719401
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
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Current Processing StateCompleted
Total Processing Time9:58:16 (hh:mm:ss)

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