C144H58O8S32 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)V0CG
FormulaC144H58O8S32
IUPAC InChI Key
NCIFPHULKMMFBM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C144H66O8S32/c1-10-75(157-34-1)105-59-33-42-165-129(59)106(76-11-2-35-158-76)60-44-83(166-130(60)105)90-20-27-99-139-115-116-124(70-54-154-53-69(70)123(115)147-179(90)99)148-180-92(21-28-100(180)140(116)174-139)86-47-63-109(79-14-5-38-161-79)134-64(110(133(63)169-86)80-15-6-39-162-80)48-87(170-134)94-24-31-103-143-119-120-128(74-58-156-57-73(74)127(119)151-183(94)103)152-184-96(25-32-104(184)144(120)176-143)89-50-66-112(82-17-8-41-164-82)135-65(111(136(66)172-89)81-16-7-40-163-81)49-88(171-135)95-23-30-102-142-118-117-125(71-55-155-56-72(71)126(118)150-182(95)102)149-181-93(22-29-101(181)141(117)175-142)85-46-62-108(78-13-4-37-160-78)131-61(107(132(62)168-85)77-12-3-36-159-77)45-84(167-131)91-19-26-98-138-114-113-121(145-177-43-9-18-97(177)137(113)173-138)67-51-153-52-68(67)122(114)146-178(91)98/h1-42,44-51,54-55,58,92-93,96H,43,52-53,56-57H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1cc(sc1)c1c2cc(sc2c(c2c1scc2)c1sccc1)C1=CC=C2[S@@]1Oc1c3c2sc2=C4[S@@](Oc(c5=CSCc15)c32)[C@@H](C=C4)c1sc2c(c1)c(c1sccc1)c1sc(cc1c2c1sccc1)C1=CC=C2[S@]1Oc1c3c2sc2=C4[S@](Oc(c5=CSCc15)c32)[C@H](C=C4)c1sc2c(c1)c(c1sccc1)c1sc(cc1c2c1sccc1)C1=CC=C2[S@@]1Oc1c3c2sc2=C4[S@@](Oc(c5=CSCc15)c32)[C@@H](C=C4)c1sc2c(c1)c(c1sccc1)c1sc(cc1c2c1sccc1)C1=CC=C2[S@@]1Oc1c3c2sc2=C4[S@@](Oc(c32)c2=CSCc12)CC=C4
Number of atoms242
Net Charge0
Forcefieldmultiple
Molecule ID303976
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Topology History

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.

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Data

Current Processing StateCompleted
Total Processing Time9:26:20 (hh:mm:ss)

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