Version2.3 2021-04-01T19:42:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 15-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc2c(c1)N(C[C@H](O2)C(=O)Nc3cc(ccc3Oc4ccccc4)Cl)S(=O)(=O)C C38860873 RHF 6-31G(d) (6D,7F) Cc1ccc2c(c1)N(C[C@H](O2)C(=O)Nc3cc(ccc3Oc4ccccc4)Cl)S(=O)(=O)C C01[X(C23H21Cl1N2O5S1)] 153 C1 530 O=C([C@H]1Oc2ccc(cc2N(C1)S(=O)(=O)C)C)Nc1cc(Cl)ccc1Oc1ccccc1 O=C([C@H]1Oc2ccc(cc2N(C1)S(=O)(=O)C)C)Nc1cc(Cl)ccc1Oc1ccccc1 Cc1ccc2O[C@@H](CN(c2c1)[S](C)(=O)=O)C(=O)Nc3cc(Cl)ccc3Oc4ccccc4 InChIKey=LBZWPNRLNWEXIX-QFIPXVFZSA-N InChI=1S/C23H21ClN2O5S/c1-15-8-10-21-19(12-15)26(32(2,28)29)14-22(31-21)23(27)25-18-13-16(24)9-11-20(18)30-17-6-4-3-5-7-17/h3-13,22H,14H2,1-2H3,(H,25,27)/t22-/m0/s1 InChI=1/C23H21ClN2O5S/c1-15-8-10-21-19(12-15)26(32(2,28)29)14-22(31-21)23(27)25-18-13-16(24)9-11-20(18)30-17-6-4-3-5-7-17/h3-13,22H,14H2,1-2H3,(H,25,27)/t22-/m0/s1/f/h25H Cc1ccc2c(c1)N(C[C@H](O2)C(=O)Nc3cc(ccc3Oc4ccccc4)Cl)S(=O)(=O)C C01[X(C23H21Cl1N2O5S1)] 153 C01 530 O=C([C@H]1Oc2ccc(cc2N(C1)S(=O)(=O)C)C)Nc1cc(Cl)ccc1Oc1ccccc1 O=C([C@@H]1CN([C]2[C]([CH][CH][C]([CH]2)C)O1)S(=O)(=O)C)N[C]1[CH][C]([CH][CH][C]1O[C]1[CH][CH][CH][CH][CH]1)Cl C[C]1[CH][CH][C]2O[C@@H](CN([C]2[CH]1)[S](C)(=O)=O)C(=O)N[C]3[CH][C](Cl)[CH][CH][C]3O[C]4[CH][CH][CH][CH][CH]4 InChIKey=LBZWPNRLNWEXIX-QFIPXVFZSA-N InChI=1S/C23H21ClN2O5S/c1-15-8-10-21-19(12-15)26(32(2,28)29)14-22(31-21)23(27)25-18-13-16(24)9-11-20(18)30-17-6-4-3-5-7-17/h3-13,22H,14H2,1-2H3,(H,25,27)/t22-/m0/s1 InChI=1/C23H21ClN2O5S/c1-15-8-10-21-19(12-15)26(32(2,28)29)14-22(31-21)23(27)25-18-13-16(24)9-11-20(18)30-17-6-4-3-5-7-17/h3-13,22H,14H2,1-2H3,(H,25,27)/t22-/m0/s1/f/h25H 3541.7521436066 -2223.3412487 1-A 18986.8334 123 407 530 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.82452 -92.21491 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45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 7 6 6 1 8 6 8 7 6 6 6 6 6 6 8 6 6 6 6 6 6 17 16 8 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 15.99491 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 31.97207 15.99491 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 11426.5630 24434.5518 34240.3850 0.99992 0.01182 -0.00523 -0.01183 0.99993 -0.00119 0.00521 0.00125 0.99999 1 0.00758 0.00354 0.00253 0.15794 0.07386 0.05271 7.29 14.31 27.39 43.35 51.56 62.94 67.30 75.38 92.96 110.38 123.80 148.24 173.65 224.05 237.60 249.12 319.38 328.80 337.46 362.11 381.70 401.95 429.39 438.32 451.77 497.42 518.82 546.61 552.30 560.31 596.00 665.33 673.27 684.65 693.25 730.71 744.82 754.04 786.95 797.68 820.68 828.64 843.80 892.99 919.36 937.51 957.70 967.34 970.59 1045.16 1055.90 1072.76 1092.77 1107.23 1158.23 1160.79 1183.97 1210.90 1226.58 1255.89 1307.41 1314.33 1335.71 1352.45 1355.34 1384.33 1435.12 1444.83 1447.03 1473.51 1493.16 1521.19 1547.49 1564.67 1567.02 1568.66 1580.29 1582.16 1585.48 1592.92 1611.13 1620.87 1689.85 1697.38 1699.55 1713.21 1727.00 1742.87 1752.18 1764.59 1808.87 1815.39 1817.59 1853.93 1862.27 1874.71 1885.34 1919.60 1940.07 1955.67 1993.34 2021.00 2034.91 2055.73 2060.79 2083.70 2116.51 2122.64 2127.79 2178.69 2203.30 2237.85 2258.03 2268.23 2276.22 2298.22 2302.34 2336.47 2347.35 2355.35 2366.23 2376.80 2401.33 2421.62 2488.67 2573.61 2576.01 2587.80 2595.65 2604.43 2628.61 2810.36 4610.01 4677.31 4685.06 4689.21 4708.61 4723.88 4814.82 4835.01 4836.67 4838.21 4847.90 4852.75 4873.21 4877.68 4881.73 4886.69 4892.58 4907.16 4908.40 4995.20 5569.86 0.438442 0.465405 0.466350 0.374313 -2222.902807 -2222.875843 -2222.874899 -2222.966935 3.086903D-04 MUNgauss RevisionA2.1 retrievium 01-Apr-2021 DUDE Cc1ccc2c(c1)N(C[C@H](O2)C(=O)Nc3cc(ccc3Oc4ccccc4)Cl)S(=O)(=O)C C38860873 RHF 6-31G(d) (6D,10F) C1 472.085972 |X|Y|Z| 112.063300 76.246211 24.801661 59.619383 25 6 7 8 21 2 2 |36.858105| |12.607391|36.858105| |7.539803|13.637209|36.858105| |5.017731|7.891070|13.860093|36.858105| |4.427914|6.824772|7.960053|13.708151|36.858105| |5.001607|7.876238|6.888541|7.938129|13.779471|36.858105| |7.560323|13.814304|8.001448|6.906306|7.951299|13.672773|36.858105| |3.819416|5.100455|4.539771|5.148910|7.864583|13.300036|7.716798|53.358707| |3.101129|3.988091|3.875245|4.673522|7.008849|7.903461|5.186357|17.725186|36.858105| |2.926588|3.790781|3.988560|5.238381|7.991048|6.799686|4.542225|10.620846|12.510248|36.858105| |2.795891|3.550119|3.683127|4.662116|6.641405|6.031524|4.232454|9.594622|8.923575|17.584505|0.500000| |3.366347|4.592253|5.281792|8.135294|14.018663|7.899813|5.200523|9.201452|7.900961|13.542265|0.259183|73.516695| |2.426612|2.997484|3.199930|4.051937|5.237433|4.511785|3.403664|6.835991|7.598092|12.490442|0.249792|14.125294|36.858105| |2.188954|2.631492|2.728421|3.289560|4.115067|3.833209|3.007623|6.131884|6.742619|8.094998|0.193371|9.688004|15.869265|73.516695| |2.335570|2.861669|3.183957|4.104500|4.867291|3.932406|3.096976|5.445825|5.282352|7.845429|0.175759|13.056125|14.125545|14.912926|53.358707| |2.019288|2.396093|2.648351|3.256510|3.625298|3.064318|2.539417|4.246068|3.915727|5.026568|0.122984|8.549985|7.696875|11.582554|18.507500|36.858105| |1.807615|2.105006|2.266124|2.691352|3.007680|2.671381|2.251664|3.825881|3.523387|4.207501|0.106796|6.735961|6.298143|11.670883|10.504896|13.705860|36.858105| |1.620499|1.853331|1.993660|2.316067|2.509232|2.253983|1.952129|3.183945|2.814082|3.233243|0.083895|5.379693|4.329186|7.975683|6.997033|7.970061|13.773651|36.858105| |1.585760|1.803017|1.965620|2.275101|2.394154|2.123760|1.864746|2.924898|2.517516|2.898517|0.075322|5.052458|3.677190|6.407468|6.186732|6.821071|7.877217|13.800721|36.858105| |1.722756|1.975930|2.199472|2.586867|2.673226|2.306397|2.018784|3.101547|2.651041|3.131983|0.080481|5.699837|3.908905|6.401909|7.086464|7.894254|6.856758|8.015323|13.765457|36.858105| |1.955433|2.293473|2.588893|3.154254|3.309997|2.762978|2.358253|3.686872|3.219678|3.995227|0.100008|7.418630|5.185488|7.899185|10.900929|13.664591|7.941353|6.957743|7.955140|13.820413|36.858105| |2.148879|2.546091|2.976879|3.717050|3.723730|2.981315|2.556746|3.814532|3.226573|4.063611|0.101499|8.273965|4.779451|6.933506|9.769291|8.065131|5.244942|4.639273|5.210325|7.946892|13.909511|73.516695| |2.186151|2.559351|3.031917|3.688826|3.510280|2.838207|2.506667|3.553225|2.926854|3.482028|0.086253|7.268092|3.872004|5.795606|7.076850|5.542168|4.103462|3.821142|4.373822|6.260886|7.991450|24.701871|36.858105| |2.141441|2.481350|2.874154|3.397129|3.281973|2.738473|2.444982|3.470138|2.880754|3.265375|0.079419|6.612827|3.663478|5.656259|6.365454|5.064856|3.992891|3.784278|4.276876|5.674538|6.576398|13.989916|13.762255|36.858105| |2.114449|2.395213|2.768528|3.135087|2.931247|2.503840|2.309525|3.136017|2.523958|2.760372|0.068094|5.595586|2.966048|4.685715|4.829196|3.705563|3.113775|3.019227|3.376269|4.165490|4.470234|9.238166|7.976770|13.736842|36.858105| |2.129752|2.380566|2.797884|3.103955|2.792539|2.381442|2.239321|2.931940|2.297949|2.521873|0.063434|5.194183|2.627572|4.143236|4.213092|3.159069|2.672003|2.598508|2.906325|3.562707|3.790630|8.186489|6.881835|7.905994|13.762659|36.858105| |2.175152|2.451592|2.945762|3.326786|2.934408|2.449909|2.289205|2.986210|2.325256|2.623075|0.066885|5.506051|2.707245|4.205240|4.412001|3.273144|2.709703|2.614744|2.940704|3.701630|4.021517|9.371869|7.966563|6.865123|7.963865|13.737414|36.858105| |2.203636|2.542750|3.072853|3.643193|3.283297|2.665760|2.418972|3.266763|2.591772|3.040798|0.077448|6.459108|3.201545|4.857764|5.482233|4.093900|3.227031|3.062549|3.477270|4.640057|5.346866|14.474663|13.753570|7.910904|6.884194|7.922015|13.770002|36.858105| |1.446380|1.629196|1.719712|1.951779|2.116671|1.960911|1.724445|2.816027|2.450136|2.691326|0.071317|4.395651|3.428687|6.697095|5.021762|4.775568|7.067165|10.926533|7.053550|4.783068|4.250896|5.789650|2.843852|2.874154|2.431347|2.134008|2.124466|2.398816|448.794386| |3.366379|4.120297|3.613310|3.876475|5.131002|7.097823|5.723330|15.562283|7.167169|5.546676|0.167435|8.370270|4.007599|6.802076|4.428529|2.651758|2.466984|2.092335|1.918302|2.002424|2.322570|4.219823|2.195683|2.123036|1.936562|1.835942|1.884978|2.053858|15.250063|388.023441| |2.795141|3.364319|3.143453|3.497203|4.550966|5.362598|4.260905|10.238869|6.611273|5.952612|0.207283|8.264047|4.418403|7.682249|4.751515|2.841521|2.676007|2.246358|2.033145|2.104470|2.443405|4.369825|2.215635|2.111767|1.898455|1.796433|1.861848|2.060112|16.420002|94.551975|73.516695| |3.916784|4.658979|3.861500|3.884156|4.772300|6.644147|6.452104|10.351846|4.993067|4.303047|0.128721|7.244998|3.242086|5.408909|3.794375|2.319928|2.143388|1.855404|1.732637|1.822703|2.093211|3.874564|2.048768|1.970896|1.828119|1.763449|1.820854|1.960485|13.542535|94.938380|13.676140|73.516695| |2.911854|3.340571|2.911133|3.028846|3.757098|4.876874|4.398523|9.695329|5.671777|4.166100|0.118042|6.306298|3.385226|6.115390|3.779340|2.355693|2.264369|1.950382|1.776092|1.819940|2.066109|3.677884|1.940673|1.921468|1.772718|1.667358|1.682030|1.805791|14.600232|76.554930|13.068499|13.028776|36.858105| 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|6.995180|8.885209|17.704405|8.991829|5.662776|4.959105|5.672037|4.918306|3.201305|3.330958|0.086583|7.594999|2.798485|4.295923|3.881819|2.442534|2.099160|1.877191|1.876150|2.108806|2.445282|5.049240|2.964121|2.802759|2.771214|2.888122|3.067455|3.110386|13.034011|21.431568|4.778716|5.742933|2.507579|0.197231|0.140514|0.183139|0.500000| |4.081977|5.611379|8.896012|17.734325|8.968039|5.664726|4.970930|5.705691|4.082773|4.840824|0.120474|13.379317|4.024531|5.740082|5.933241|3.508369|2.823559|2.446117|2.448518|2.855656|3.528821|7.806383|4.426361|3.891669|3.553748|3.590605|4.004097|4.507362|16.257429|23.486732|5.534248|5.797084|2.651288|0.109161|0.095848|0.106629|0.215094|0.500000| |6.988586|8.946044|5.668338|4.973386|5.673363|8.968388|17.767097|9.702270|4.729394|3.951849|0.104598|7.478591|3.057985|4.965072|3.739372|2.298016|2.081796|1.818629|1.728406|1.846476|2.125375|4.023693|2.217071|2.184412|2.076785|2.008916|2.036505|2.135971|13.106770|42.854918|7.538913|12.978788|4.980653|0.148893|0.221374|0.155807|0.124321|0.107901|0.500000| |2.707584|3.326437|3.199206|3.714276|5.074061|5.699913|4.206024|12.305704|17.699408|8.924790|0.217031|10.175641|6.985521|13.122248|6.456964|3.706288|3.515827|2.813243|2.465309|2.530078|3.004059|5.189479|2.630423|2.601954|2.287733|2.081353|2.099366|2.331279|20.224385|50.104627|12.835540|8.325395|6.333442|0.069060|0.075423|0.068933|0.075588|0.092878|0.112386|0.500000| |3.107482|3.963039|3.877883|4.621878|6.516910|7.047968|5.001099|12.548021|17.590112|8.836108|0.174175|12.560724|6.924909|11.076768|7.088817|3.968869|3.564028|2.867377|2.578114|2.720518|3.296874|5.857858|3.069983|3.125162|2.747347|2.454847|2.432095|2.678439|19.957858|38.651801|8.629690|7.432066|4.863196|0.080687|0.085151|0.076585|0.089722|0.113158|0.126524|0.301860|0.500000| |2.534176|3.157889|3.649848|4.939987|5.685620|4.254793|3.341992|5.533440|5.059828|7.652042|0.172043|16.119134|9.519142|10.873299|26.035365|9.356652|5.742712|4.304663|4.086586|4.945718|7.694425|15.401518|6.133621|5.140220|3.871007|3.442207|3.707750|4.768906|25.509291|23.128711|6.065722|5.083731|2.709913|0.067621|0.065336|0.066322|0.090658|0.153006|0.080421|0.120514|0.138701|0.500000| |1.807465|2.104374|2.225380|2.622456|3.002489|2.737422|2.290937|4.051541|3.823217|4.446778|0.113951|6.688897|6.865044|15.072523|9.502243|8.912926|17.837837|8.920707|5.631450|4.952943|5.650114|7.533369|3.452465|3.402536|2.750835|2.389221|2.410806|2.810342|54.020452|18.785770|5.172040|4.001338|2.457156|0.048485|0.048651|0.047549|0.056752|0.074721|0.059423|0.110229|0.106023|0.142943|0.500000| |1.461962|1.642954|1.781425|2.029517|2.114012|1.898497|1.690298|2.611436|2.210203|2.492690|0.065471|4.360305|3.053520|5.389455|4.926141|4.928343|5.623898|8.916138|17.760250|8.896922|5.651841|7.470264|3.740450|3.718197|3.083690|2.700191|2.711912|3.112159|53.816371|12.326064|3.253675|2.807206|1.620454|0.040226|0.038871|0.039028|0.047601|0.060431|0.043807|0.060461|0.062862|0.092608|0.124087|0.500000| |1.668500|1.895378|2.123077|2.465806|2.484460|2.145939|1.908607|2.845177|2.376448|2.768966|0.071754|5.157983|3.295372|5.381431|5.763147|5.638611|4.945288|5.672399|8.899637|17.736756|8.982325|12.887829|6.516995|5.768500|4.416315|3.886231|4.097689|5.110034|31.591306|13.138734|3.422638|3.032453|1.680825|0.046180|0.043614|0.044611|0.057360|0.076392|0.048503|0.062694|0.067791|0.117393|0.107552|0.213424|0.500000| |2.076766|2.410471|2.726136|3.219159|3.242647|2.755226|2.429643|3.583778|3.059304|3.427054|0.082187|6.662186|4.019874|6.317138|6.987367|5.838484|4.678051|4.398732|4.849279|6.170395|7.152707|12.614372|8.904177|17.746013|8.897627|5.632621|4.950146|5.633818|26.238156|15.515921|3.873533|3.544511|1.999544|0.058346|0.054065|0.053843|0.072527|0.098991|0.060823|0.077535|0.093703|0.147022|0.109280|0.114188|0.160162|0.500000| 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|2.131172|2.361601|2.835631|3.113733|2.706725|2.289118|2.175402|2.778584|2.126007|2.379595|0.061628|4.970021|2.413154|3.781913|3.840170|2.820595|2.384058|2.311487|2.577253|3.153916|3.368372|7.581550|5.663436|4.947942|5.654571|8.906707|17.717537|8.948791|15.398997|12.654071|3.120361|3.094686|1.587585|0.061473|0.053389|0.057678|0.083934|0.103304|0.053990|0.053570|0.061165|0.088931|0.059695|0.066994|0.096827|0.107476|0.124172|0.214354|0.500000| |2.179412|2.512664|3.046075|3.618502|3.249735|2.630991|2.386177|3.219711|2.528009|3.015432|0.078658|6.408435|3.131028|4.741417|5.317028|3.913105|3.103234|2.936539|3.307137|4.345572|4.998919|13.393177|8.964061|5.649851|4.959463|5.625492|8.862557|17.735137|18.618989|14.628521|3.707001|3.514456|1.788052|0.060766|0.054773|0.059153|0.085933|0.125599|0.058511|0.063417|0.071045|0.129429|0.075620|0.082578|0.132100|0.124339|0.107636|0.123692|0.213980|0.500000| 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