C864H72 | 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) 1000 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)VAVA
FormulaC864H72
IUPAC InChI Key
LTNRROIZBOEAIC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C864H132/c1-2-74-14-86-26-98-38-110-50-122-62-134-64-124-52-112-40-100-28-88-16-76-5-6-78-18-90-30-102-42-114-54-126-66-136-68-128-56-116-44-104-32-92-20-80-9-11-83-23-95-35-107-47-119-59-131-71-138-72-132-60-120-48-108-36-96-24-84-12-10-82-22-94-34-106-46-118-58-130-70-137-69-129-57-117-45-105-33-93-21-81-8-7-79-19-91-31-103-43-115-55-127-67-135-65-125-53-113-41-101-29-89-17-77-4-3-75-15-87-27-99-39-111-51-123-63-133-61-121-49-109-37-97-25-85-13-73(1)139-140(74)206-152(86)218-164(98)230-176(110)242-188(122)254-200(134)256-190(124)244-178(112)232-166(100)220-154(88)208-142(76)144(78)210-156(90)222-168(102)234-180(114)246-192(126)258-202(136)260-194(128)248-182(116)236-170(104)224-158(92)212-147(80)149(83)215-161(95)227-173(107)239-185(119)251-197(131)263-204(138)264-198(132)252-186(120)240-174(108)228-162(96)216-150(84)148(82)214-160(94)226-172(106)238-184(118)250-196(130)262-203(137)261-195(129)249-183(117)237-171(105)225-159(93)213-146(81)145(79)211-157(91)223-169(103)235-18
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=c2cc3C=C4C=c5cc6cc7C=C8C=C9C=c%10cc%11cc%12ccc%13c%14c%12[C@@H]%12c%11c%11c%10c%10[C@H]9C9=c%15c%16c%17c(c7c7c6c6c5=C5[C@@H]4C4=c3c3c2[C@@H]2C(=C1)C=C1C=c%18cc%19cc%20C=C%21C=c%22cc%23cc%24cc%25cc%26ccc%27c%28c%26c%26c%25c%25c%24c%24c%23c%23c%22c%22[C@@H]%21c%21c%20c%20c%19c%19c%18c%18[C@@H]1C2=C1[C@@H]3c2c4c3c5c4[C@@H]6C5=C6[C@@H]%29c4c4c3c3c2c2c1c%18c1c%19c%18c%20[C@H]%19c%21c%20c%22[C@H]%21c%23c%22c%24c%23[C@H]%25c%24c%26[C@H]%25c%28c%26c(c%27)cc%27c%28c%26c%26c%25c%25c%24c%24c%23c%23c%22c%22c%21c%21c%20c%20c%19c%19c%18c%18[C@@H]1c2c1c3c2c4c3C%29=c4c%29[C@H]6c(c%17c75)c5c%16c6c7c%15c%10c%10c%11c%11c%12c%12c%14c%14c(c%13)cc%13c%15c%14c%14[C@H]%12C%12=C%11[C@@H]%11c%10c7c7c%10c6c6c5c%29c5c%16c4[C@@H]4c3c3c2c2c1c%18c1c%19c%17c%20c%18c%21c%19[C@H]%22C%20=c%21c%22c%19c%19c%18c%18c%17c%17c1c2c1c3[C@@H]2C4=C3C%16=C4[C@H]%16c5c6=C5[C@H]%10C6=C%10[C@H]7C%11=c7c%12c%11c%14c%12[C@H]%15c%14c(c%13)cc%13c%15c%14c%14c%12c%12c%11c%11c7[C@H]%10c7c%10c6c6c5c%16c5c%16[C@@H]4c4c3c3c2c2c1c%17c1c%18c%
Number of atoms936
Net Charge0
Forcefieldmultiple
Molecule ID320578
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Other conformers for this molecule (1-1 of 1)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)