C63H103N14O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2YC6
FormulaC63H103N14O10
IUPAC InChI Key
DHYDDCKBPOQWRQ-NTGPFOCCSA-N
IUPAC InChI
InChI=1S/C63H104N14O10/c1-37(2)29-50(55(67)78)73-56(79)47(23-13-16-26-64)70-59(82)51(30-38(3)4)74-57(80)48(24-14-17-27-65)71-60(83)52(31-39(5)6)75-58(81)49(25-15-18-28-66)72-61(84)53(32-40(7)8)76-62(85)54(33-41-34-68-36-69-41)77-63(86)87-35-46-44-21-11-9-19-42(44)43-20-10-12-22-45(43)46/h9-12,19-22,34,36-41,46-54,69H,13-18,23-33,35H2,1-8,64-66H3,(H2,67,78)(H,70,82)(H,71,83)(H,72,84)(H,73,79)(H,74,80)(H,75,81)(H,76,85)(H,77,86)/t41?,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)CCCC[NH3])CC(C)C)CCCC[NH3])CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C[C@H]1C=[N]=CN1)NC(=O)OCC1c2ccccc2c2c1cccc2)CC(C)C
Number of atoms190
Net Charge3
Forcefieldmultiple
Molecule ID458675
Visibility Public
Molecule Tags

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:46:10 (hh:mm:ss)

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