C196H305N21O30 | MD Topology | NMR | X-Ray

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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateTemplate
Total Processing TimeNA (hh:mm:ss)

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DA97
FormulaC196H305N21O30
IUPAC InChI Key
ZQMHEMLPOZTETL-QPOUEWLLSA-N
IUPAC InChI
InChI=1S/C196H325N21O30/c1-22-23-24-65-126-198-188(229)168(107-117-178(219)239-138-77-36-67-128-209(4,5)148-158-88-47-26-48-89-158)200-190(231)170(109-119-180(221)241-140-79-38-69-130-211(8,9)150-160-92-51-28-52-93-160)202-192(233)172(111-121-182(223)243-142-81-40-71-132-213(12,13)152-162-96-55-30-56-97-162)204-194(235)174(113-123-184(225)245-144-83-42-73-134-215(16,17)154-164-100-59-32-60-101-164)206-196(237)176(115-125-186(227)247-146-85-44-75-136-217(20,21)156-166-104-63-34-64-105-166)207-195(236)175(114-124-185(226)246-145-84-43-74-135-216(18,19)155-165-102-61-33-62-103-165)205-193(234)173(112-122-183(224)244-143-82-41-72-133-214(14,15)153-163-98-57-31-58-99-163)203-191(232)171(110-120-181(222)242-141-80-39-70-131-212(10,11)151-161-94-53-29-54-95-161)201-189(230)169(108-118-179(220)240-139-78-37-68-129-210(6,7)149-159-90-49-27-50-91-159)199-187(228)167(197)106-116-177(218)238-137-76-35-66-127-208(2,3)147-157-86-45-25-46-87-157/h25-34,45-64,86-105,167-176,187-196,198-207,228-237H,22-24,35-44,65-85,106-156,197H2,1-21H3/t167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,187+,188+,189+,190+,191+,192+,193+,194+,195+,196+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCN[C@@H]([C@@H](N[C@@H]([C@@H](N[C@@H]([C@@H](N[C@@H]([C@@H](N[C@@H]([C@@H](N[C@@H]([C@@H](N[C@@H]([C@@H](N[C@@H]([C@@H](N[C@@H]([C@@H](N[C@@H]([C@H](CCC(=O)OCCCCC[N+](Cc1ccccc1)(C)C)N)[O-])CCC(=O)OCCCCC[N+](Cc1ccccc1)(C)C)[O-])CCC(=O)OCCCCC[N+](Cc1ccccc1)(C)C)[O-])CCC(=O)OCCCCC[N+](Cc1ccccc1)(C)C)[O-])CCC(=O)OCCCCC[N+](Cc1ccccc1)(C)C)[O-])CCC(=O)OCCCCC[N+](Cc1ccccc1)(C)C)[O-])CCC(=O)OCCCCC[N+](Cc1ccccc1)(C)C)[O-])CCC(=O)OCCCCC[N+](Cc1ccccc1)(C)C)[O-])CCC(=O)OCCCCC[N+](Cc1ccccc1)(C)C)[O-])CCC(=O)OCCCCC[N+](Cc1ccccc1)(C)C)[O-]
Number of atoms552
Net Charge10
Forcefieldmultiple
Molecule ID1640294
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History