C241H244N40O40 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Processing Information

QM Processing Stage

Click table to toggle details.

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)U0TM
FormulaC241H244N40O40
IUPAC InChI Key
DDSDAWFBHPGCMS-PIVLPUFFSA-N
IUPAC InChI
InChI=1S/C241H284N40O40/c1-162(242-83-3-43-202(242)282)123-164(244-85-5-45-204(244)284)125-166(246-87-7-47-206(246)286)127-168(248-89-9-49-208(248)288)129-170(250-91-11-51-210(250)290)131-172(252-93-13-53-212(252)292)133-174(254-95-15-55-214(254)294)135-176(256-97-17-57-216(256)296)137-178(258-99-19-59-218(258)298)139-180(260-101-21-61-220(260)300)141-182(262-103-23-63-222(262)302)143-184(264-105-25-65-224(264)304)145-186(266-107-27-67-226(266)306)147-188(268-109-29-69-228(268)308)149-190(270-111-31-71-230(270)310)151-192(272-113-33-73-232(272)312)153-194(274-115-35-75-234(274)314)155-196(276-117-37-77-236(276)316)157-198(278-119-39-79-238(278)318)159-200(280-121-41-81-240(280)320)161-201(281-122-42-82-241(281)321)160-199(279-120-40-80-239(279)319)158-197(277-118-38-78-237(277)317)156-195(275-116-36-76-235(275)315)154-193(273-114-34-74-233(273)313)152-191(271-112-32-72-231(271)311)150-189(269-110-30-70-229(269)309)148-187(267-108-28-68-227(267)307)146-185(265-106-26-66-225(265)305)144-183(263-104-24-64-223(263)303)142-181(261-102-22-62-221(261)301)140-179(259-100-20-60-219(259)299)138-177(257-98-18-58-217(257)297)136-175(255-96-16-56-215(255)295)134-173(253-94-14-54-213(253)293)132-171(251-92-12-52-211(251)291)130-169(249-90-10-50-209(249)289)128-167(247-88-8-48-207(247)287)126-165(245-86-6-46-205(245)285)124-163(2)243-84-4-44-203(243)283/h3-42,83-122,162-201H,43-82,123-161H2,1-2H3/t162-,163-,164+,165+,166-,167-,168+,169+,170-,171-,172+,173+,174-,175-,176+,177+,178-,179-,180+,181+,182-,183-,184+,185+,186-,187-,188+,189+,190-,191-,192+,193+,194-,195-,196+,197+,198-,199-,200+,201+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C[C@@H](N1C=CCC1=O)C[C@H](N1C=CCC1=O)C
Number of atoms565
Net Charge0
Forcefieldmultiple
Molecule ID613282
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

ATB Pipeline Setting

Conditions of Use