C144H110N12O12S6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CJVL
FormulaC144H110N12O12S6
IUPAC InChI Key
MBPKYZXKOGTMTG-AJGTVCSFSA-N
IUPAC InChI
InChI=1S/C144H110N12O12S6/c1-13-145-98-29-26-25-28-86(98)121(133(145)157)122-88-43-32-76(65-100(88)147(15-3)134(122)158)111-53-54-112(170-111)78-34-45-90-102(67-78)149(17-5)137(161)125(90)126-92-47-36-80(69-104(92)151(19-7)138(126)162)115-57-58-116(172-115)82-38-49-94-106(71-82)153(21-9)141(165)129(94)130-96-51-40-84(73-108(96)155(23-11)142(130)166)119-61-62-120(174-119)85-41-52-97-109(74-85)156(24-12)144(168)132(97)131-95-50-39-83(72-107(95)154(22-10)143(131)167)118-60-59-117(173-118)81-37-48-93-105(70-81)152(20-8)140(164)128(93)127-91-46-35-79(68-103(91)150(18-6)139(127)163)114-56-55-113(171-114)77-33-44-89-101(66-77)148(16-4)136(160)124(89)123-87-42-31-75(110-30-27-63-169-110)64-99(87)146(14-2)135(123)159/h25-74H,13-24H2,1-12H3/b122-121+,124-123+,126-125+,128-127+,130-129+,132-131+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN1C(=O)/C(=C/2\c3ccc(cc3N(C2=O)CC)c2sc(cc2)c2cc3c(cc2)/C(=C/2\C(=O)N(c4c2ccc(c4)c2sc(cc2)c2cc4c(cc2)/C(=C/2\C(=O)N(c5c2ccc(c5)c2sccc2)CC)/C(=O)N4CC)CC)/C(=O)N3CC)/c2c1cc(cc2)c1sc(cc1)c1cc2c(cc1)/C(=C\1/c3ccc(cc3N(C1=O)CC)c1sc(cc1)c1cc3c(cc1)/C(=C/1\C(=O)N(c4cc(ccc14)c1sc(cc1)c1cc4c(cc1)/C(=C/1\C(=O)N(c5c1cccc5)CC)/C(=O)N4CC)CC)/C(=O)N3CC)/C(=O)N2CC
Number of atoms284
Net Charge0
Forcefieldmultiple
Molecule ID303966
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Topology History

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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Data

Current Processing StateCompleted
Total Processing Time12:15:04 (hh:mm:ss)

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