C65H95N13O14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)V9G0
FormulaC65H95N13O14
IUPAC InChI Key
VSNQEQDEZALZIA-YSWRSIKWSA-N
IUPAC InChI
InChI=1S/C65H95N13O14/c79-53(40-14-1-27-66-40)67-28-2-15-41(67)54(80)68-29-3-16-42(68)55(81)69-30-4-17-43(69)56(82)70-31-5-18-44(70)57(83)71-32-6-19-45(71)58(84)72-33-7-20-46(72)59(85)73-34-8-21-47(73)60(86)74-35-9-22-48(74)61(87)75-36-10-23-49(75)62(88)76-37-11-24-50(76)63(89)77-38-12-25-51(77)64(90)78-39-13-26-52(78)65(91)92/h40-52,71H,1-39,66H2,(H,91,92)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH]1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1
Number of atoms187
Net Charge2
Forcefieldmultiple
Molecule ID338937
Visibility Public
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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 Time1:06:56 (hh:mm:ss)

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