C61H88N16O15 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)YAZ4
FormulaC61H88N16O15
IUPAC InChI Key
AADLKVFXNQGYMN-HIVNGKOFSA-N
IUPAC InChI
InChI=1S/C61H92N16O15/c1-39(78)69-16-3-10-45(69)54(80)71-18-4-12-47(71)56(82)72-19-7-14-49(72)58(84)77-36-43-32-52(77)61(87)75-22-6-13-48(75)57(83)73-20-8-15-50(73)59(85)76-35-42(31-51(76)60(86)74-21-5-11-46(74)55(81)70-17-2-9-44(70)53(62)79)91-37-40-33-67(65-63-40)23-25-88-27-29-90-30-28-89-26-24-68-34-41(38-92-43)64-66-68/h42-52,65-66H,2-38H2,1H3,(H2,62,79)/t42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C)N1CCC[C@H]1C(=O)N1C[C@H]2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N)OCC1=NNN(C1)CCOCCOCCOCCN1CC(=NN1)CO2
Number of atoms180
Net Charge0
Forcefieldmultiple
Molecule ID302724
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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Current Processing StateCompleted
Total Processing Time0:50:09 (hh:mm:ss)

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