Version2.1 2020-12-31T00:20:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 29-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)CCN2[C@H](CNC(=O)C(=O)NCCC3=c4ccccc4=[NH+]C3)c5cccs5 C63706826 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)CCN2[C@H](CNC(=O)C(=O)NCCC3=c4ccccc4=[NH+]C3)c5cccs5 C01[X(C26H27N4O2S1)] 174 C1 553 O=C(C(=O)NCCC1=c2ccccc2=[NH+]C1)NC[C@@H](N1CCc2c1cccc2)c1cccs1 O=C(C(=O)NCCC1=c2ccccc2=[NH+]C1)NC[C@@H](N1CCc2c1cccc2)c1cccs1 O=C(NCCC1=C2C=CC=CC2=[NH+]C1)C(=O)NC[C@@H](N3CCc4ccccc34)c5sccc5 InChIKey=BDYSZZOYZUGJJU-HSZRJFAPSA-O InChI=1S/C26H26N4O2S/c31-25(27-13-11-19-16-28-21-8-3-2-7-20(19)21)26(32)29-17-23(24-10-5-15-33-24)30-14-12-18-6-1-4-9-22(18)30/h1-10,15,23H,11-14,16-17H2,(H,27,31)(H,29,32)/p+1/t23-/m1/s1 InChI=1/C26H26N4O2S/c31-25(27-13-11-19-16-28-21-8-3-2-7-20(19)21)26(32)29-17-23(24-10-5-15-33-24)30-14-12-18-6-1-4-9-22(18)30/h1-10,15,23H,11-14,16-17H2,(H,27,31)(H,29,32)/p+1/t23-/m1/s1/fC26H27N4O2S/h27-29H/q+1 c1ccc2c(c1)CCN2[C@H](CNC(=O)C(=O)NCCC3=c4ccccc4=[NH+]C3)c5cccs5 C01[X(C26H27N4O2S1)] 174 C01 553 O=C(C(=O)NCCC1=c2ccccc2=[NH+]C1)NC[C@@H](N1CCc2c1cccc2)c1cccs1 O=[C]([NH]C[C@@H](N1CC[C]2[C]1[CH][CH][CH][CH]2)C1=[CH][CH]=CS1)[C]([NH]CCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)=O O=C(NCCC1=C2C=CC=C[C]2NC1)C(=O)NC[C@@H](N3CC[C]4[CH][CH][CH][CH][C]34)c5sccc5 InChIKey=HFSVQQABPKPJTP-HSZRJFAPSA-N InChI=1S/C26H27N4O2S/c31-25(27-13-11-19-16-28-21-8-3-2-7-20(19)21)26(32)29-17-23(24-10-5-15-33-24)30-14-12-18-6-1-4-9-22(18)30/h1-10,15,23,28H,11-14,16-17H2,(H,27,31)(H,29,32)/t23-/m1/s1 InChI=1/C26H27N4O2S/c31-25(27-13-11-19-16-28-21-8-3-2-7-20(19)21)26(32)29-17-23(24-10-5-15-33-24)30-14-12-18-6-1-4-9-22(18)30/h1-10,15,23,28H,11-14,16-17H2,(H,27,31)(H,29,32)/t23-/m1/s1/f/h27,29H 3293.1382526136 -1765.1472026 1-A 24486.7019 121 432 553 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-0.00223 0.00033 0.00223 1.00000 1 0.01069 0.00226 0.00197 0.22268 0.04712 0.04098 16.62 17.52 19.68 29.96 35.58 50.64 71.58 76.30 98.00 109.02 131.24 156.22 180.22 203.41 206.46 245.33 267.16 278.92 308.59 334.07 353.60 370.98 381.71 400.68 407.34 436.77 488.96 580.79 601.26 629.26 652.09 685.71 693.76 720.44 739.49 775.66 795.30 801.71 824.89 835.06 845.29 855.19 873.48 875.98 910.95 917.56 940.99 944.21 981.04 1026.27 1034.08 1058.38 1096.83 1137.31 1143.98 1164.90 1171.81 1182.94 1197.80 1222.46 1228.38 1241.49 1246.25 1289.23 1314.23 1339.91 1367.19 1368.04 1376.82 1398.25 1401.62 1424.35 1446.75 1504.44 1517.29 1519.23 1520.18 1530.48 1553.66 1573.48 1589.73 1592.20 1610.93 1620.65 1625.24 1627.44 1660.08 1662.84 1665.09 1705.78 1721.51 1730.92 1742.33 1756.50 1767.08 1792.79 1814.06 1825.23 1848.01 1867.70 1869.31 1882.40 1902.24 1913.27 1916.81 1933.62 1949.85 1957.55 1986.17 2001.27 2036.95 2040.10 2048.86 2061.36 2071.73 2095.52 2111.31 2123.71 2161.48 2175.93 2197.18 2211.88 2233.40 2237.62 2245.93 2254.28 2272.65 2297.19 2334.97 2342.31 2351.62 2355.56 2365.93 2379.53 2383.22 2390.84 2411.76 2447.10 2504.40 2535.37 2535.54 2546.66 2580.73 2605.23 2661.40 2768.71 2826.71 4601.85 4638.95 4658.24 4676.58 4679.71 4691.54 4701.95 4719.35 4729.86 4753.30 4759.89 4778.38 4783.68 4828.70 4840.22 4865.92 4877.43 4878.98 4886.76 4893.07 4905.70 4908.39 4918.64 4958.90 5541.34 5547.44 5571.12 0.530590 0.558071 0.559015 0.465757 -1764.616613 -1764.589132 -1764.588187 -1764.681446 3.127922D-04 MUNgauss RevisionA2.0 retrievium 31-Dec-2020 DUDE c1ccc2c(c1)CCN2[C@H](CNC(=O)C(=O)NCCC3=c4ccccc4=[NH+]C3)c5cccs5 C63706826 RHF 6-31G(d) (6D,10F) C1 459.185473 |X|Y|Z| 62.265672 28.975182 140.604990 63.303132 31 6 7 16 26 4 1 |36.858105| |13.786242|36.858105| |7.874467|13.679908|36.858105| |6.873609|7.987355|13.772061|36.858105| |7.968981|6.922718|7.906837|13.672084|36.858105| |13.677664|7.943482|6.815039|7.917358|13.852308|36.858105| 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|1.970624|2.037114|2.189930|2.278126|2.188761|2.037287|2.232142|2.248893|3.260044|2.290730|0.064462|2.521079|4.235911|3.489703|5.542599|4.819565|9.714814|7.133615|7.495150|12.727531|36.858105| |1.787445|1.834609|1.937251|1.992776|1.934691|1.833286|1.960112|1.953914|2.807789|1.978053|0.055805|2.139765|3.474250|2.809106|4.586299|3.618279|7.056782|5.375070|5.361843|7.394976|14.038419|36.858105| |1.578044|1.620867|1.706338|1.747435|1.695494|1.612403|1.720736|1.727973|2.467441|1.762865|0.049679|1.910932|3.034027|2.467745|4.153201|3.051674|5.668129|4.673360|4.549836|5.808325|7.424125|13.198394|36.858105| |1.478352|1.509401|1.569591|1.597631|1.562141|1.503414|1.577112|1.569276|2.230446|1.589222|0.044842|1.698358|2.650752|2.116922|3.578382|2.540023|4.737355|3.789843|3.492142|4.142301|5.134249|7.953730|14.204907|36.858105| |1.525077|1.545361|1.588052|1.610324|1.588741|1.546422|1.592858|1.562117|2.218185|1.562650|0.044175|1.645200|2.558821|2.004481|3.348247|2.389383|4.564641|3.450321|3.091380|3.587599|4.646202|6.879509|7.864372|13.164902|36.858105| |1.693071|1.708293|1.748766|1.774820|1.759510|1.718580|1.756241|1.703481|2.426252|1.687733|0.047773|1.764217|2.769436|2.145743|3.521521|2.590284|5.100475|3.647863|3.252393|3.797164|5.284768|7.648927|6.609653|7.709500|14.066282|36.858105| |1.863978|1.892133|1.963379|2.008146|1.976807|1.904595|1.981606|1.931745|2.770477|1.919369|0.054300|2.027541|3.257511|2.547666|4.111661|3.196118|6.462804|4.489930|4.141245|5.099239|8.411571|13.192842|7.642821|6.815103|8.073766|13.437657|36.858105| |2.131037|2.154657|2.236010|2.298608|2.273183|2.188037|2.267836|2.181578|3.146664|2.138897|0.060541|2.239582|3.652142|2.801732|4.402380|3.566606|7.638221|4.763717|4.231465|5.085289|8.272437|8.449921|5.294945|4.657834|5.260347|7.719615|14.518021|53.358707| |2.236354|2.234248|2.280000|2.332826|2.338793|2.289044|2.308536|2.177971|3.133337|2.102828|0.059599|2.160376|3.476643|2.604449|4.085988|3.215613|6.908618|4.192419|3.564291|4.077454|5.825220|5.921205|4.235083|3.951123|4.643189|6.814761|9.281281|26.013761|0.500000| |2.272849|2.329663|2.487198|2.596912|2.522746|2.359482|2.547341|2.499996|3.645613|2.480745|0.069962|2.660771|4.517782|3.536240|5.397228|4.842118|11.074377|6.321569|5.700999|7.254810|12.708012|8.208901|5.077547|4.101636|4.150756|5.192257|8.361093|17.898744|0.243974|36.858105| |3.328250|3.797463|5.048119|5.772871|4.430014|3.513361|4.347530|6.166627|10.277633|12.545776|0.252420|7.524277|6.838438|3.892445|6.467558|3.098282|5.348416|3.578882|2.236224|2.073973|1.942955|1.711920|1.551046|1.413299|1.390041|1.487760|1.665095|2.488818|0.050137|2.072859|36.858105| |3.384046|3.947769|5.039330|5.146055|4.048010|3.413758|3.731760|4.696962|7.621172|7.452970|0.198425|5.082118|5.283727|3.189576|5.384339|2.655746|4.628950|3.142622|2.008578|1.858821|1.763869|1.575156|1.435776|1.319942|1.304626|1.393871|1.544204|2.297765|0.046597|1.881879|14.125038|36.858105| |2.841335|3.164515|3.733772|3.846513|3.301268|2.888184|3.166277|3.849738|5.626190|5.019937|0.130708|3.986873|4.263937|2.683351|4.654977|2.268213|3.932216|2.748518|1.776442|1.660336|1.574877|1.420722|1.308384|1.209558|1.193893|1.267011|1.391453|2.050496|0.041576|1.662697|8.174915|13.276247|36.858105| |2.550639|2.760163|3.239484|3.499639|3.097695|2.671326|3.142178|3.935660|5.398347|4.780874|0.117115|4.104965|4.283629|2.711195|4.767620|2.264349|3.889812|2.754209|1.769821|1.668371|1.568704|1.412677|1.305145|1.203668|1.182636|1.250768|1.375104|2.019010|0.040752|1.643794|7.654667|8.247414|14.180481|36.858105| |2.675436|2.888894|3.528722|4.065475|3.527036|2.889040|3.773259|5.254095|7.023087|6.622860|0.143573|5.978289|5.629321|3.417300|5.948122|2.736605|4.655159|3.253586|2.042883|1.929130|1.790112|1.588342|1.456103|1.329395|1.300067|1.379276|1.534157|2.265806|0.045440|1.877459|10.934416|7.480331|7.473080|11.050453|388.023441| |17.726538|8.922410|5.619005|4.953123|5.659618|8.882522|4.009875|3.349535|4.949267|3.053107|0.087949|2.529900|3.471996|2.221514|3.523261|2.198210|4.303543|2.619549|1.830468|1.778465|1.842506|1.693398|1.503512|1.421025|1.475515|1.637013|1.780880|2.754562|0.059466|2.117466|2.829949|2.915193|2.525927|2.277896|16.686228|0.500000| |8.941941|17.711760|8.935832|5.674775|4.977331|5.647925|3.583798|3.375837|5.590445|3.710721|0.116542|2.958422|4.042324|2.574469|4.081720|2.500947|4.806546|2.962936|2.036949|1.906327|1.941865|1.766448|1.571062|1.471121|1.508742|1.661886|1.825305|2.804276|0.059385|2.200860|3.374691|3.612291|2.958865|2.556361|18.580021|0.215521|0.500000| |5.632089|8.920055|17.737578|8.836535|5.610122|4.923755|4.219783|4.542645|9.089796|6.608184|0.248578|4.621303|6.114458|3.636929|5.625740|3.305781|6.182194|3.756538|2.454421|2.231988|2.192859|1.937620|1.716129|1.573882|1.581415|1.730039|1.943187|2.982809|0.061432|2.450668|5.333813|5.475349|3.918038|3.329954|25.569384|0.124128|0.216874|0.500000| |8.877207|5.644395|4.920503|5.631351|8.934328|17.700040|6.548904|4.483709|5.851502|3.308075|0.088774|2.777588|3.790554|2.371478|3.720238|2.329337|4.604803|2.734285|1.891603|1.887120|1.942962|1.765036|1.557974|1.461781|1.510987|1.679417|1.846050|2.877211|0.061839|2.247152|3.035392|2.947144|2.583246|2.433821|18.582883|0.213893|0.124098|0.107005|0.500000| |4.457432|3.908293|4.259153|5.909890|8.718081|6.468078|17.588081|8.719234|7.900987|4.177257|0.100583|3.579183|4.634901|2.789292|4.370919|2.609346|5.025971|3.012820|2.015712|2.031381|2.015246|1.794616|1.592233|1.470734|1.487819|1.631319|1.818563|2.800725|0.058348|2.271603|3.874434|3.432868|3.044473|3.064100|25.373810|0.104818|0.089081|0.098816|0.181868|0.500000| |4.438254|4.022577|4.521597|6.436615|8.865531|6.211641|17.516614|8.756578|8.997095|4.447715|0.108732|4.009804|5.664066|3.349850|5.033674|3.238428|6.530593|3.617087|2.416306|2.465911|2.465903|2.147809|1.863037|1.700663|1.723099|1.916096|2.182567|3.447130|0.071791|2.867965|3.699659|3.182484|2.733931|2.734215|23.367239|0.103042|0.091401|0.105270|0.164489|0.301827|0.500000| |3.798514|3.822012|4.709790|6.752803|6.653232|4.655249|8.817260|17.555161|12.270267|6.898289|0.143322|5.397004|5.997705|3.404253|5.400846|2.925046|5.353011|3.337565|2.144464|2.092970|2.002514|1.763155|1.579369|1.443833|1.435397|1.553056|1.741173|2.641673|0.053851|2.191264|6.948104|5.313236|4.510890|4.747019|45.516416|0.088265|0.088880|0.116649|0.115353|0.223343|0.175049|0.500000| |3.386346|3.415635|4.201531|5.925798|5.803695|4.122350|8.676722|17.592943|12.264315|6.605686|0.138117|6.464042|7.849667|4.279147|6.496443|3.656865|6.761326|4.029356|2.540494|2.521624|2.377963|2.046530|1.809901|1.631383|1.611473|1.751247|1.998843|3.060492|0.061660|2.613975|5.368876|4.043709|3.440442|3.652555|36.103773|0.079704|0.080537|0.106570|0.104157|0.191869|0.220437|0.301113|0.500000| |2.635455|2.983681|3.815256|4.189802|3.359762|2.753229|3.447310|4.594076|7.678972|8.832737|0.218785|17.645043|12.548083|7.389530|13.226556|4.683242|7.221163|5.290479|3.027919|2.686023|2.384277|2.043882|1.850638|1.647280|1.585119|1.683604|1.921139|2.846201|0.055786|2.460876|6.915245|5.000867|4.035140|4.160834|41.281504|0.063887|0.076180|0.116834|0.067832|0.083625|0.090855|0.120808|0.133471|0.500000| |2.744151|2.973340|3.758491|4.562457|3.846728|3.018912|4.342787|6.467192|9.333756|8.753775|0.174964|17.566289|12.439089|6.455006|10.382782|4.464513|7.289932|4.916700|2.883957|2.706542|2.421287|2.065124|1.855169|1.651652|1.597078|1.706355|1.953386|2.921549|0.057498|2.537180|6.773592|4.593910|3.843594|4.198942|47.031123|0.066013|0.073648|0.106472|0.075284|0.104257|0.114516|0.164311|0.215516|0.303305|0.500000| |3.343720|3.709366|4.827859|5.790056|4.643032|3.626010|4.795327|5.894672|10.812812|7.400410|0.193313|9.032668|25.986445|9.502794|10.833186|7.692291|14.522280|6.845525|3.944288|3.612826|3.303125|2.686570|2.300551|2.013734|1.967658|2.161339|2.564699|4.012128|0.078684|3.686364|4.694972|3.726996|2.992599|2.962769|26.972074|0.078859|0.090423|0.135387|0.087719|0.105864|0.138937|0.128518|0.174508|0.180856|0.200098|0.500000| |1.985088|2.158596|2.479057|2.577303|2.297073|2.037536|2.349587|2.623758|3.988778|3.151056|0.089483|3.940223|6.904580|7.772431|15.264395|9.540826|10.909839|25.992360|8.906919|5.898469|4.233169|3.388641|3.079694|2.543877|2.302118|2.391443|2.858125|4.046399|0.073804|3.749851|2.627324|2.308133|2.036941|2.054644|17.252175|0.050264|0.057188|0.072990|0.052270|0.058230|0.068224|0.066001|0.078498|0.112609|0.100874|0.125494|0.500000| |2.095766|2.259575|2.495905|2.519708|2.299895|2.112905|2.276900|2.382671|3.641672|2.682939|0.078303|3.006503|5.240717|4.677577|7.436936|7.160961|12.548799|12.560979|17.592917|8.709708|7.498935|5.526477|4.496039|3.540651|3.232867|3.485833|4.491752|6.405154|0.110190|6.295620|2.231661|2.027117|1.779741|1.751663|14.227448|0.053796|0.060603|0.072219|0.054486|0.056269|0.067651|0.059160|0.069000|0.081354|0.076556|0.109306|0.186573|0.500000| |1.802523|1.929961|2.131131|2.172581|1.996421|1.829956|2.014765|2.142365|3.196990|2.412095|0.069180|2.776096|4.642472|4.303477|7.548955|5.823710|8.927843|12.666644|17.641448|8.768498|5.969321|4.866045|4.547485|3.513568|3.017630|3.060139|3.731843|4.951440|0.086399|4.506854|2.063144|1.872028|1.674245|1.670598|13.559929|0.046508|0.051857|0.061795|0.047618|0.050583|0.059303|0.054121|0.062914|0.077211|0.072370|0.092252|0.229914|0.304144|0.500000| |1.732269|1.803254|1.965609|2.057967|1.955978|1.797178|2.029460|2.113190|3.029921|2.203088|0.061310|2.517193|4.154168|3.620996|6.134183|4.780081|8.198043|8.251718|8.724291|17.607739|8.980600|6.965414|6.463083|4.451896|3.638959|3.656843|4.649311|5.890972|0.098433|5.457637|1.899220|1.712332|1.547812|1.563250|12.762821|0.044895|0.047837|0.055391|0.047595|0.051432|0.061161|0.053086|0.063173|0.067783|0.068230|0.085253|0.145680|0.179436|0.229970|0.500000| |2.005644|2.084598|2.312149|2.480670|2.353524|2.116317|2.483999|2.602077|3.730046|2.659512|0.072985|3.101172|5.392504|4.719861|7.434186|6.845089|12.352438|10.393596|8.792162|17.613139|9.057254|5.759220|4.620364|3.519012|3.154763|3.384578|4.438019|6.371591|0.107895|6.830367|2.225386|1.965327|1.751998|1.774606|14.823568|0.051246|0.054365|0.064531|0.055703|0.061848|0.076346|0.063842|0.079263|0.080881|0.084355|0.113339|0.164714|0.185429|0.181135|0.303799|0.500000| |1.520127|1.568761|1.664006|1.708035|1.646996|1.555442|1.680062|1.707930|2.436944|1.761105|0.049514|1.932613|3.060187|2.531226|4.335372|3.108597|5.583397|4.930601|4.836485|6.142713|6.561789|8.706154|17.747480|9.033877|5.587963|4.816036|5.495396|5.837695|0.098114|4.425259|1.554642|1.435033|1.311682|1.314052|10.450330|0.040106|0.042225|0.046743|0.041646|0.043229|0.050257|0.043525|0.049967|0.052411|0.052271|0.063532|0.091972|0.125599|0.141991|0.215179|0.133326|0.500000| |1.366903|1.396175|1.450327|1.473782|1.440444|1.387976|1.455633|1.454030|2.060090|1.477531|0.041651|1.579256|2.436932|1.946807|3.333432|2.290806|4.201692|3.435755|3.095729|3.561069|4.102534|5.625859|9.047085|17.756453|8.768833|5.587378|4.927401|5.022402|0.089949|3.354915|1.325495|1.242108|1.144860|1.141237|8.921655|0.036587|0.037909|0.040496|0.037545|0.037904|0.043331|0.037407|0.041975|0.042818|0.042790|0.051003|0.065298|0.086008|0.088760|0.108846|0.085558|0.215789|0.500000| |1.430148|1.444459|1.474404|1.489909|1.475361|1.445688|1.475905|1.443580|2.042578|1.440946|0.040732|1.507473|2.317017|1.802268|3.029686|2.107949|3.997917|3.025678|2.645082|2.988699|3.681497|4.956821|5.656538|8.797189|17.722930|9.095804|5.701135|5.716199|0.108502|3.397043|1.292701|1.220076|1.122065|1.110761|8.625210|0.038667|0.039329|0.040757|0.039398|0.038531|0.044126|0.037066|0.041212|0.040461|0.040729|0.049348|0.056800|0.076608|0.072459|0.084617|0.074487|0.124072|0.215619|0.500000| |1.709553|1.711340|1.730956|1.749769|1.749650|1.729402|1.735347|1.664056|2.364179|1.633280|0.046269|1.686118|2.623413|2.002241|3.278437|2.377433|4.710241|3.284486|2.841473|3.224486|4.289144|5.492314|4.816608|5.520873|8.950040|17.753024|8.751404|9.236166|0.192656|4.539067|1.445952|1.362236|1.239708|1.219931|9.512031|0.046274|0.046363|0.047294|0.047216|0.044956|0.052562|0.042227|0.047179|0.044581|0.045303|0.057175|0.060190|0.085066|0.074086|0.085457|0.082099|0.105235|0.123162|0.216817|0.500000| |2.363141|2.387464|2.563336|2.749487|2.717717|2.511043|2.815104|2.735345|3.904390|2.600196|0.071951|2.799718|4.762411|3.635594|5.472911|4.848678|11.364101|6.014060|4.969506|6.486998|8.890124|6.234402|4.299832|3.566271|3.604117|4.385260|6.317723|12.326455|0.204734|17.559934|2.162572|1.942454|1.716697|1.708938|14.027225|0.060746|0.061703|0.069103|0.066873|0.069493|0.090260|0.065810|0.080572|0.070652|0.075351|0.109930|0.100398|0.142060|0.110401|0.139770|0.196891|0.107726|0.083232|0.084209|0.110352|0.500000| |2.496544|2.606014|2.807558|2.890426|2.747257|2.558454|2.710274|2.676404|4.025880|2.742697|0.078723|2.917623|5.073021|3.952616|5.878639|5.604029|13.845695|6.966630|6.080603|6.477749|8.839744|6.195708|4.277467|3.551247|3.591259|4.370528|6.286507|12.285384|0.205158|17.597958|2.250669|2.044089|1.782626|1.746463|14.195332|0.064056|0.068471|0.077465|0.066547|0.066144|0.084019|0.064714|0.076738|0.074758|0.075527|0.117040|0.112246|0.205884|0.129613|0.134244|0.169679|0.107188|0.082917|0.083960|0.110104|0.303100|0.500000| 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