Version2.1 2020-08-15T03:57:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](c1[nH]c(=O)c2c(csc2n1)c3ccccc3)[NH+]4CC[C@@H]5CCCC[C@@H]5C4 C09336667 RHF 6-31G(d) (6D,7F) C[C@H](c1[nH]c(=O)c2c(csc2n1)c3ccccc3)[NH+]4CC[C@@H]5CCCC[C@@H]5C4 C01[X(C23H28N3O1S1)] 162 C1 480 O=c1[nH]c(nc2c1c(cs2)c1ccccc1)[C@H]([NH+]1CC[C@H]2[C@@H](C1)CCCC2)C O=c1[nH]c(nc2c1c(cs2)c1ccccc1)[C@H]([NH+]1CC[C@H]2[C@@H](C1)CCCC2)C C[C@@H]([NH+]1CC[C@@H]2CCCC[C@@H]2C1)C3=Nc4scc(c5ccccc5)c4C(=O)N3 InChIKey=VZLMWVKMALNKHM-SOLBZPMBSA-O InChI=1S/C23H27N3OS/c1-15(26-12-11-16-7-5-6-10-18(16)13-26)21-24-22(27)20-19(14-28-23(20)25-21)17-8-3-2-4-9-17/h2-4,8-9,14-16,18H,5-7,10-13H2,1H3,(H,24,25,27)/p+1/t15-,16+,18-/m1/s1 InChI=1/C23H27N3OS/c1-15(26-12-11-16-7-5-6-10-18(16)13-26)21-24-22(27)20-19(14-28-23(20)25-21)17-8-3-2-4-9-17/h2-4,8-9,14-16,18H,5-7,10-13H2,1H3,(H,24,25,27)/p+1/t15-,16+,18-/m1/s1/fC23H28N3OS/h24,26H/q+1 C[C@H](c1[nH]c(=O)c2c(csc2n1)c3ccccc3)[NH+]4CC[C@@H]5CCCC[C@@H]5C4 C01[X(C23H28N3O1S1)] 162 C01 480 O=c1[nH]c(nc2c1c(cs2)c1ccccc1)[C@H]([NH+]1CC[C@H]2[C@@H](C1)CCCC2)C C[C@H](C1=N[C]2[C]([C](=CS2)[C]2[CH][CH][CH][CH][CH]2)C(=O)N1)[NH]1CC[C@H]2[C@@H](C1)CCCC2 C[C@@H]([NH]1CC[C@@H]2CCCC[C@@H]2C1)C3=N[C]4SC=C([C]5[CH][CH][CH][CH][CH]5)[C]4C(=O)N3 InChIKey=PJALBPFEYZVJNY-SOLBZPMBSA-N InChI=1S/C23H28N3OS/c1-15(26-12-11-16-7-5-6-10-18(16)13-26)21-24-22(27)20-19(14-28-23(20)25-21)17-8-3-2-4-9-17/h2-4,8-9,14-16,18,26H,5-7,10-13H2,1H3,(H,24,25,27)/t15-,16+,18-/m1/s1 InChI=1/C23H28N3OS/c1-15(26-12-11-16-7-5-6-10-18(16)13-26)21-24-22(27)20-19(14-28-23(20)25-21)17-8-3-2-4-9-17/h2-4,8-9,14-16,18,26H,5-7,10-13H2,1H3,(H,24,25,27)/t15-,16+,18-/m1/s1/f/h24H 2753.4080400560 -1522.8424156 1-A 15881.9330 105 375 480 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1937.18 1947.54 1987.94 2002.23 2031.77 2043.70 2069.14 2090.96 2109.17 2120.70 2130.07 2138.79 2158.59 2167.69 2182.71 2196.52 2202.61 2208.60 2215.92 2225.61 2240.37 2267.40 2273.18 2280.65 2313.78 2325.86 2327.94 2348.73 2351.27 2357.61 2360.62 2363.58 2364.46 2373.21 2384.40 2389.97 2397.44 2432.76 2505.26 2563.11 2606.50 2642.15 2891.77 4581.09 4584.57 4589.39 4612.86 4615.47 4624.27 4641.14 4655.61 4670.07 4674.35 4690.68 4693.86 4699.38 4713.82 4727.45 4734.38 4764.73 4785.47 4815.50 4834.51 4838.67 4849.28 4863.81 4877.24 4888.98 4960.97 5188.85 5508.51 0.518120 0.540410 0.541355 0.464813 -1522.324295 -1522.302005 -1522.301061 -1522.377603 2.567231D-04 MUNgauss RevisionA2.0 retrievium 15-Aug-2020 DUDE C[C@H](c1[nH]c(=O)c2c(csc2n1)c3ccccc3)[NH+]4CC[C@@H]5CCCC[C@@H]5C4 C09336667 RHF 6-31G(d) (6D,10F) C1 394.195309 |X|Y|Z| 41.840034 33.726150 113.990191 54.384536 26 6 7 16 22 3 1 |36.858105| |12.433177|36.858105| |8.849028|17.603908|0.500000| |7.640097|12.521590|0.246057|36.858105| |6.013024|7.755285|0.200676|14.150032|53.358707| |5.982783|7.266408|0.216153|9.284491|25.942453|0.500000| |4.300224|5.009132|0.131268|7.790935|18.345457|0.259961|36.858105| |3.655774|4.060806|0.111843|5.457603|11.570390|0.221103|16.037163|73.516695| |3.863677|4.482863|0.111665|6.978289|10.912565|0.161735|13.060340|14.124155|36.858105| |3.014192|3.355156|0.085640|4.580855|6.847145|0.114592|7.244652|10.777225|13.126577|36.858105| |2.819884|3.126861|0.078613|4.110112|5.603927|0.095195|5.127056|7.669938|8.288798|14.139370|36.858105| |3.284249|3.733734|0.089969|4.955668|5.979520|0.099182|4.827233|6.820311|7.415916|7.347278|10.994083|388.023441| |4.323269|5.215182|0.121634|8.500479|9.888927|0.146121|7.869478|9.518649|13.947189|8.120479|7.782628|78.930561|36.858105| |5.840176|7.938160|0.164625|14.982916|11.216543|0.165046|6.649462|8.374151|7.795133|5.185505|5.013570|50.108400|13.843066|53.358707| |2.570981|2.790433|0.073488|3.580459|5.580569|0.100018|5.817593|10.448533|7.235213|12.793137|7.657571|33.656072|5.043016|5.142540|36.858105| |2.215065|2.420985|0.064722|2.993633|4.535232|0.083489|4.358768|7.950961|5.128574|7.655826|6.184991|28.744678|4.021613|4.304747|13.702930|36.858105| |1.961674|2.107622|0.057028|2.522524|3.832161|0.072791|3.543788|6.766567|3.859400|5.056937|4.330545|22.315567|3.147756|3.544468|7.903448|13.748032|36.858105| |1.946979|2.050485|0.055624|2.429179|3.747964|0.072396|3.456906|6.863392|3.592130|4.459258|3.738375|20.066176|2.914059|3.347155|6.842763|7.942321|13.766647|36.858105| |2.174723|2.259847|0.060877|2.711630|4.275401|0.082382|4.062389|8.289240|4.130554|5.042111|3.999786|21.524361|3.238527|3.696561|7.916219|6.887797|7.948087|13.736547|36.858105| |2.535833|2.659121|0.070500|3.323443|5.324443|0.098939|5.449880|10.818362|5.813962|7.585699|5.312109|27.082189|4.211887|4.582641|13.693487|7.945970|6.876772|7.934305|13.780471|36.858105| |7.471036|12.653056|0.253199|7.847781|7.118127|0.132988|3.934558|5.787949|3.858322|3.045112|2.984400|26.647049|4.762479|9.809565|2.520830|2.245862|1.954326|1.873241|2.023163|2.351216|53.358707| |6.594069|9.459161|0.185381|8.050852|7.001232|0.124142|4.046986|5.821954|4.220228|3.326556|3.351582|31.829709|5.614184|12.451975|2.678591|2.371586|2.039003|1.941430|2.098333|2.465250|25.564885|0.500000| |6.548333|7.465021|0.177797|5.038066|5.232710|0.102595|3.063266|4.707267|3.004237|2.489211|2.469798|21.486926|3.557118|6.502713|2.123072|1.916508|1.699710|1.643547|1.767548|2.014713|17.250112|0.256841|36.858105| |4.372314|4.922321|0.122923|3.927566|4.240107|0.082155|2.622212|4.073327|2.662223|2.283665|2.328110|20.476452|3.170111|5.479993|1.955650|1.797178|1.597477|1.531013|1.624744|1.835675|10.439348|0.199541|12.485943|36.858105| |3.596942|4.314793|0.114644|3.632316|4.034096|0.078439|2.535866|3.970991|2.576658|2.235151|2.280605|19.795658|3.027069|5.069387|1.926561|1.799794|1.600006|1.518103|1.591198|1.786753|8.734811|0.164421|7.432628|12.423700|36.858105| |3.068138|3.554645|0.093795|3.145089|3.562298|0.068915|2.302371|3.629610|2.380936|2.111292|2.188762|19.005977|2.791461|4.513654|1.827741|1.723491|1.536347|1.452363|1.512465|1.689475|6.701516|0.135424|5.510029|8.970975|17.538736|0.500000| |3.227005|3.767598|0.106928|3.127457|3.637618|0.072954|2.292431|3.675078|2.266032|1.982098|1.988572|16.589474|2.561165|4.168798|1.747768|1.645032|1.482082|1.414887|1.478104|1.639208|6.774114|0.120860|5.884536|7.430094|12.392819|0.248819|36.858105| |2.694046|3.168684|0.091627|2.779477|3.333441|0.066965|2.152515|3.492071|2.133719|1.896924|1.904625|15.601872|2.371582|3.730024|1.690705|1.616091|1.461995|1.386107|1.431815|1.575270|5.352956|0.098939|4.151627|4.862790|7.503995|0.191106|12.443176|36.858105| |2.775757|3.416231|0.100392|3.095100|3.735292|0.074598|2.417257|3.905034|2.393064|2.115255|2.111005|17.226608|2.650622|4.144630|1.877119|1.802824|1.618517|1.520495|1.563731|1.727635|5.683890|0.105277|3.974560|4.336839|6.402374|0.158095|7.536619|12.453501|36.858105| |2.998646|3.808496|0.106768|3.584185|4.172555|0.080570|2.710941|4.270510|2.770965|2.433950|2.472961|20.917302|3.180362|5.028488|2.106237|2.015137|1.777805|1.652354|1.700801|1.904459|6.698899|0.130375|4.355839|4.894439|7.467827|0.188418|6.439115|7.541583|12.434132|36.858105| |3.771044|4.964624|0.131692|4.421345|4.793825|0.091009|2.997716|4.601169|3.080056|2.624865|2.674247|23.637626|3.695383|6.302821|2.220049|2.072970|1.814280|1.700908|1.778592|2.019531|10.339933|0.200000|6.470085|7.586279|12.365413|0.248570|7.442698|6.391304|7.423166|12.379075|36.858105| |3.671626|4.726567|0.118949|4.524569|4.817464|0.088863|3.086675|4.668718|3.306930|2.839370|2.973932|27.554830|4.134029|7.009578|2.353488|2.193485|1.898678|1.767226|1.846872|2.113849|9.585231|0.219116|5.779488|6.902220|8.872437|0.222948|5.484236|4.878026|5.487742|8.914929|17.494041|0.500000| |4.949613|7.670997|0.209802|6.218604|6.381615|0.121507|3.700679|5.563085|3.629363|2.936798|2.880496|25.087269|4.327455|7.984060|2.464068|2.252379|1.960846|1.853337|1.965178|2.258165|17.172740|0.259091|7.707274|6.568901|7.510156|0.153797|5.960607|5.016732|5.959276|7.536445|12.456556|0.250258|36.858105| |17.619510|8.736319|0.214416|5.523976|6.330690|0.134076|3.517653|5.527414|3.183346|2.578829|2.437770|19.927403|3.502832|6.133824|2.250440|1.975398|1.773205|1.763736|1.950522|2.229417|8.983238|0.154140|6.980049|4.515862|3.642831|0.085675|3.391500|2.769781|2.775011|2.904991|3.623032|0.095289|4.618425|0.500000| |17.593736|8.905779|0.211484|7.143801|9.052278|0.196689|4.733674|7.332492|4.011469|3.115335|2.830127|22.462210|4.215731|7.187692|2.706715|2.300680|2.050419|2.064160|2.341549|2.736334|7.497057|0.140540|4.804856|3.511032|3.025941|0.073205|2.783174|2.399273|2.499862|2.670175|3.214265|0.087359|4.133531|0.303355|0.500000| |17.586186|8.758588|0.173009|6.865954|7.171971|0.136909|4.059855|6.074455|3.878057|3.073074|2.945301|25.070691|4.506027|8.244620|2.584967|2.216670|1.955141|1.938009|2.168933|2.543090|9.267231|0.190127|6.247309|4.428112|3.515311|0.085256|3.053449|2.549040|2.599071|2.863503|3.634035|0.102151|4.478066|0.299029|0.302610|0.500000| |2.447854|2.667515|0.067903|3.343566|4.559539|0.080103|4.041212|6.384651|5.711025|8.810597|17.794790|55.429467|5.459861|5.384862|6.775714|6.260035|4.497858|3.787551|3.892461|4.867521|3.520192|0.079930|2.198228|2.106683|2.074208|0.055992|1.822417|1.759615|1.936862|2.249551|2.394215|0.073768|2.519150|0.059857|0.068180|0.071129|0.500000| |2.170771|2.410254|0.064389|2.969079|4.370691|0.079931|4.053747|7.093446|4.914205|7.099917|6.521746|30.575464|4.074374|4.357944|8.909797|17.717280|8.926765|5.651402|4.959746|5.647662|3.108681|0.067365|1.942446|1.843920|1.868194|0.049974|1.698832|1.682439|1.891683|2.137655|2.173935|0.064400|2.329030|0.053955|0.061681|0.060409|0.190191|0.500000| |1.791645|1.929018|0.052477|2.269270|3.392636|0.064979|3.032868|5.719703|3.279521|4.122334|3.737890|20.076773|2.779354|3.193567|5.634183|8.926768|17.722766|8.913358|5.647369|4.954405|2.467310|0.052389|1.589255|1.507906|1.522079|0.040819|1.416427|1.408701|1.560237|1.707053|1.721142|0.049951|1.838137|0.045390|0.051624|0.049547|0.110173|0.215763|0.500000| |1.771592|1.852243|0.050555|2.150763|3.289260|0.064466|2.936281|5.822715|2.995246|3.562881|3.100298|17.334909|2.504153|2.945230|4.936716|5.646853|8.917135|17.722915|8.908691|5.645647|2.315121|0.048700|1.509498|1.411683|1.401882|0.037355|1.316009|1.293374|1.412232|1.521304|1.557571|0.044736|1.687029|0.045019|0.052125|0.048903|0.087989|0.124238|0.214705|0.500000| |2.105253|2.147441|0.058074|2.525757|3.978798|0.078208|3.651485|7.527532|3.582491|4.106203|3.372108|19.070018|2.890992|3.395655|5.640038|4.960233|5.649979|8.908881|17.724375|8.942370|2.602971|0.054740|1.690647|1.548772|1.508106|0.039788|1.409730|1.361105|1.475093|1.589907|1.667204|0.047810|1.843601|0.052816|0.063546|0.058264|0.091066|0.107648|0.124121|0.214752|0.500000| |2.809963|2.879605|0.075585|3.620336|5.895581|0.109435|6.048148|11.946515|6.137515|6.991730|4.996646|27.284236|4.441975|4.909340|8.898142|5.646738|4.955653|5.651143|8.948982|17.738635|3.390005|0.072503|2.134844|1.918461|1.840930|0.048079|1.685986|1.601870|1.744050|1.918282|2.066124|0.059934|2.337499|0.067870|0.085863|0.078644|0.123057|0.124075|0.107577|0.124312|0.216385|0.500000| |6.137508|6.845035|0.187601|4.528882|4.982010|0.101639|2.905364|4.563547|2.765531|2.305725|2.253420|18.957518|3.152559|5.549422|2.004485|1.820152|1.629952|1.583944|1.700306|1.919201|12.390268|0.180898|17.622402|8.727151|6.616820|0.136409|6.330781|4.373537|4.103696|4.173282|5.690978|0.133395|7.042591|0.200888|0.130523|0.149438|0.056036|0.051055|0.042452|0.040614|0.045408|0.056402|0.500000| |7.550955|6.951346|0.157537|4.849214|5.100481|0.099918|3.013676|4.643127|2.964371|2.466127|2.449320|21.251530|3.497742|6.309275|2.107165|1.885151|1.677245|1.635264|1.773122|2.023792|12.334172|0.221711|17.683271|8.861795|5.466003|0.124603|4.531985|3.393440|3.246825|3.536906|4.878250|0.130047|5.613042|0.232100|0.147254|0.220789|0.060687|0.052631|0.043394|0.041745|0.047395|0.060227|0.301645|0.500000| |3.889066|4.089978|0.105136|3.301494|3.699244|0.072867|2.320629|3.667273|2.337644|2.036903|2.072391|17.806795|2.717368|4.536638|1.772120|1.636088|1.469474|1.416780|1.501733|1.680479|7.616157|0.145438|8.986833|17.564730|8.777136|0.208675|6.984450|4.552023|3.830340|4.050253|5.502525|0.140271|4.921755|0.116294|0.088621|0.109729|0.052677|0.046435|0.038655|0.036506|0.040022|0.048824|0.213515|0.215013|0.500000| |4.182187|4.607320|0.110635|3.922683|4.190604|0.079474|2.643061|4.069184|2.762298|2.388836|2.484772|22.507598|3.372725|5.796677|2.021754|1.853447|1.638050|1.564654|1.661206|1.886502|9.399735|0.211096|8.923319|17.517270|8.826768|0.224068|5.475494|4.066862|3.781575|4.487124|6.755749|0.201277|5.703610|0.115054|0.094236|0.124364|0.062549|0.052983|0.042896|0.039963|0.043852|0.054767|0.173267|0.219234|0.304280|0.500000| |3.591462|4.225102|0.124986|3.352480|3.922370|0.080119|2.420614|3.893927|2.338584|2.019509|1.994869|16.460932|2.612341|4.301861|1.787131|1.671093|1.508398|1.448511|1.521580|1.688693|7.370821|0.123791|6.495037|6.797368|8.738600|0.173883|17.494908|8.871299|6.777894|5.627207|6.595924|0.135996|6.416551|0.107407|0.085692|0.091336|0.050472|0.047597|0.039889|0.037417|0.040439|0.048500|0.222299|0.135676|0.177534|0.137813|0.500000| |2.964472|3.294239|0.092392|2.755774|3.244380|0.065314|2.068112|3.342439|2.049399|1.812752|1.825591|15.129162|2.301526|3.692730|1.610515|1.517963|1.376761|1.320494|1.379550|1.521361|5.699828|0.104543|5.223229|6.817214|8.861606|0.218438|17.546957|8.821667|5.493416|4.837298|5.468066|0.123989|4.580198|0.088047|0.071450|0.079099|0.046841|0.043397|0.036615|0.034258|0.036723|0.043546|0.156071|0.118851|0.209607|0.143358|0.304562|0.500000| |2.494318|2.869702|0.084483|2.514528|3.081814|0.062806|1.999086|3.286806|1.957963|1.750337|1.743984|14.031982|2.138799|3.323263|1.579746|1.514487|1.382095|1.317040|1.358838|1.483774|4.632062|0.085175|3.628708|4.044074|5.481489|0.141065|8.838640|17.564427|8.819073|5.492949|4.792915|0.106921|4.163696|0.072155|0.062542|0.065071|0.044952|0.043593|0.037078|0.034301|0.036046|0.041913|0.109785|0.084636|0.109638|0.094926|0.216359|0.212336|0.500000| |2.436592|2.813187|0.079545|2.530224|3.041362|0.060557|1.998008|3.245117|2.011532|1.813850|1.843861|15.139304|2.243175|3.472786|1.618728|1.556985|1.410546|1.333225|1.370879|1.503794|4.729018|0.090705|3.673087|4.498655|6.783217|0.203663|8.857181|17.518061|8.856327|6.805245|5.670884|0.129856|4.249247|0.069070|0.060576|0.065266|0.047724|0.045227|0.037909|0.034617|0.036169|0.042326|0.103560|0.085860|0.119308|0.109432|0.174069|0.215155|0.303817|0.500000| |2.974613|3.727132|0.114457|3.313420|4.055762|0.082489|2.579801|4.190243|2.489406|2.171116|2.127581|17.133092|2.715367|4.277853|1.935958|1.849004|1.663020|1.570283|1.621980|1.792721|5.973426|0.106565|4.083635|4.131578|5.593748|0.131041|6.756814|8.840830|17.498873|8.782820|6.586383|0.136196|6.420838|0.082975|0.074897|0.075504|0.053848|0.053504|0.044361|0.040495|0.042587|0.050431|0.121904|0.092316|0.101605|0.098750|0.198485|0.139005|0.215019|0.173721|0.500000| |2.418077|2.911910|0.085420|2.719652|3.365003|0.067360|2.229738|3.649230|2.215588|1.994567|1.994401|15.980457|2.415409|3.666504|1.792266|1.744263|1.576315|1.475265|1.503485|1.646752|4.647961|0.088288|3.243763|3.514463|4.819989|0.127651|5.493188|8.822719|17.567245|8.871458|5.461363|0.124227|4.582435|0.066910|0.061568|0.063320|0.051341|0.051093|0.042538|0.038224|0.039368|0.045819|0.092535|0.076185|0.088539|0.088048|0.139326|0.123291|0.211398|0.215126|0.304867|0.500000| |2.945762|3.805210|0.107542|3.776042|4.482755|0.085789|2.958415|4.650024|3.036483|2.668013|2.694849|22.514461|3.449117|5.313482|2.302004|2.218117|1.940643|1.785257|1.827437|2.052795|6.317906|0.125112|3.870952|4.079347|5.461518|0.139271|4.831145|5.485861|8.783088|17.533632|8.793509|0.211045|7.081664|0.077712|0.074234|0.077774|0.067715|0.066012|0.051807|0.045453|0.047080|0.056922|0.103085|0.089769|0.094904|0.107226|0.126040|0.106553|0.123028|0.139499|0.212851|0.212107|0.500000| |2.661159|3.249265|0.089228|3.120669|3.669135|0.070529|2.443247|3.872955|2.546999|2.291742|2.373753|20.123382|2.926850|4.499799|1.991821|1.924226|1.703373|1.577558|1.613518|1.796900|5.613287|0.114066|3.806911|4.505212|6.715679|0.198856|5.649255|6.804355|8.881874|17.543089|8.932193|0.224756|5.549706|0.071750|0.066240|0.072105|0.060856|0.057056|0.045717|0.040471|0.041892|0.050050|0.099672|0.088729|0.106570|0.119905|0.130501|0.126688|0.139790|0.200806|0.173527|0.217458|0.304636|0.500000| |4.638121|7.334766|0.202618|7.226340|7.498271|0.137671|4.361638|6.405814|4.290123|3.386883|3.275452|28.379761|5.117072|9.304129|2.795890|2.550177|2.186430|2.044704|2.164095|2.513962|12.357583|0.224049|5.624572|4.914818|5.482502|0.124388|4.576553|4.213904|5.292713|6.903455|8.824309|0.217605|17.652628|0.115134|0.113008|0.117013|0.078226|0.073768|0.056696|0.051268|0.055777|0.071684|0.144604|0.126580|0.108181|0.127752|0.134083|0.102356|0.100022|0.102352|0.159999|0.120534|0.213589|0.144589|0.500000| 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