Version2.2 2021-02-21T03:12:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 18-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](C(=O)Nc1c(c2c(s1)C[C@H](CC2)C(C)(C)C)C(=O)N)Oc3ccc(cc3)Cl C02182391 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)Nc1c(c2c(s1)C[C@H](CC2)C(C)(C)C)C(=O)N)Oc3ccc(cc3)Cl C01[X(C22H27Cl1N2O3S1)] 162 C1 497 O=C([C@H](Oc1ccc(cc1)Cl)C)Nc1sc2c(c1C(=O)N)CC[C@@H](C2)C(C)(C)C O=C([C@H](Oc1ccc(cc1)Cl)C)Nc1sc2c(c1C(=O)N)CC[C@@H](C2)C(C)(C)C C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc2sc3C[C@H](CCc3c2C(N)=O)C(C)(C)C InChIKey=BRTFFAFGGXZTCI-OLZOCXBDSA-N InChI=1S/C22H27ClN2O3S/c1-12(28-15-8-6-14(23)7-9-15)20(27)25-21-18(19(24)26)16-10-5-13(22(2,3)4)11-17(16)29-21/h6-9,12-13H,5,10-11H2,1-4H3,(H2,24,26)(H,25,27)/t12-,13+/m1/s1 InChI=1/C22H27ClN2O3S/c1-12(28-15-8-6-14(23)7-9-15)20(27)25-21-18(19(24)26)16-10-5-13(22(2,3)4)11-17(16)29-21/h6-9,12-13H,5,10-11H2,1-4H3,(H2,24,26)(H,25,27)/t12-,13+/m1/s1/f/h25H,24H2 C[C@H](C(=O)Nc1c(c2c(s1)C[C@H](CC2)C(C)(C)C)C(=O)N)Oc3ccc(cc3)Cl C01[X(C22H27Cl1N2O3S1)] 162 C01 497 O=C([C@H](Oc1ccc(cc1)Cl)C)Nc1sc2c(c1C(=O)N)CC[C@@H](C2)C(C)(C)C O=C([C@H](O[C]1[CH][CH][C]([CH][CH]1)Cl)C)N[C]1SC2=[C]([C]1C(=O)N)CC[C@@H](C2)C(C)(C)C C[C@@H](O[C]1[CH][CH][C](Cl)[CH][CH]1)C(=O)N[C]2SC3=C(CC[C@@H](C3)C(C)(C)C)[C]2C(N)=O InChIKey=BRTFFAFGGXZTCI-OLZOCXBDSA-N InChI=1S/C22H27ClN2O3S/c1-12(28-15-8-6-14(23)7-9-15)20(27)25-21-18(19(24)26)16-10-5-13(22(2,3)4)11-17(16)29-21/h6-9,12-13H,5,10-11H2,1-4H3,(H2,24,26)(H,25,27)/t12-,13+/m1/s1 InChI=1/C22H27ClN2O3S/c1-12(28-15-8-6-14(23)7-9-15)20(27)25-21-18(19(24)26)16-10-5-13(22(2,3)4)11-17(16)29-21/h6-9,12-13H,5,10-11H2,1-4H3,(H2,24,26)(H,25,27)/t12-,13+/m1/s1/f/h25H,24H2 3035.5051220557 -2039.3438835 1-A 21449.3282 115 382 497 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0.9514 15.6334 28.6686 12.1972 10.3995 17.1078 9.3001 4.4886 22.8805 3.0822 53.0583 24.0810 10.4892 2.4331 21.9390 12.1559 20.4417 71.5800 5.5162 2.1585 9.2361 8.2323 61.3205 10.1455 15.9142 5.2966 0.2614 0.9417 0.0240 3.4709 1.6740 0.2141 21.2903 2.6657 1.8499 19.0420 1.3563 5.7775 54.4015 3.5748 4.3730 59.8474 2.9238 7.3263 9.5647 18.6802 38.4057 50.8720 0.5758 12.5940 4.7685 0.9898 2.1928 6.9119 393.5480 82.8569 55.7317 33.6452 311.5511 2.5546 0.7173 1.1292 17.7947 103.9629 82.4031 4.8974 32.1741 10.2617 7.7835 12.3062 17.0875 7.0164 6.1526 134.7899 2.2030 1.9017 6.2966 0.1253 2.4955 4.6056 1.8872 6.2992 4.5186 2.2245 15.4942 324.9344 963.0568 0.5835 77.7461 135.9757 42.8682 514.8227 219.7160 44.9845 21.8690 18.9521 26.3335 30.2936 11.0900 54.7176 19.8421 15.2610 3.9910 15.8133 9.8048 90.1397 6.3592 109.1803 31.7419 64.6899 62.8040 34.5716 14.9976 10.2607 3.4049 5.4694 1.7318 227.2842 61.3948 65.5548 2.2903 1.4158 1.7373 3.1600 1.9317 0.2309 2.5940 0.3536 0.8062 0.3855 0.4351 0.2448 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152.0241 51.8995 63.6050 81.4698 66.3655 65.9710 35.3231 72.8393 93.3140 148.5776 77.1342 119.5850 45.2769 0.7432 0.7492 0.7500 0.7406 0.7332 0.7238 0.7416 0.6639 0.7170 0.4715 0.6706 0.3786 0.2841 0.2836 0.3658 0.6593 0.7499 0.4673 0.5687 0.3848 0.1832 0.7328 0.6452 0.7452 0.7470 0.7500 0.7382 0.3907 0.6586 0.1247 0.0972 0.6853 0.6973 0.6214 0.6809 0.2400 0.7141 0.6427 0.5598 0.3182 0.6327 0.6643 0.6881 0.4400 0.5637 0.1953 0.2504 0.5512 0.2884 0.7478 0.1550 0.4273 0.1354 0.7496 0.5440 0.0212 0.2191 0.5560 0.4940 0.7472 0.0895 0.1921 0.6966 0.7443 0.4269 0.2721 0.6990 0.7096 0.7482 0.6981 0.5717 0.4411 0.6340 0.7441 0.3137 0.3845 0.6884 0.1221 0.7301 0.6561 0.7473 0.4595 0.3583 0.0955 0.6693 0.3436 0.2410 0.4341 0.4854 0.6769 0.7184 0.3362 0.6126 0.3857 0.7424 0.6094 0.3354 0.4904 0.7453 0.4949 0.1873 0.7318 0.7409 0.7371 0.2887 0.4927 0.6542 0.4418 0.5108 0.5309 0.6711 0.5969 0.7472 0.3507 0.7494 0.1502 0.6785 0.7134 0.6519 0.7483 0.7454 0.5243 0.7397 0.7275 0.7499 0.6782 0.6862 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0.6762 0.6936 0.8032 0.7476 0.8553 0.5193 0.8567 0.2612 0.8084 0.8328 0.7893 0.8560 0.8541 0.6879 0.8504 0.8423 0.8571 0.8082 0.8139 0.8542 0.4626 0.8481 0.6300 0.6580 0.6554 0.2899 0.3888 0.3540 0.5287 0.1305 0.2750 0.7449 0.0959 0.1008 0.0255 0.6727 0.6573 0.3953 0.6446 0.8513 0.5482 0.7301 0.8365 0.8474 0.7162 0.7459 0.8108 0.7839 0.8563 0.2840 0.2377 0.2573 0.2740 0.8513 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6 6 1 6 8 7 6 6 6 6 16 6 6 1 6 6 6 6 6 6 6 8 7 8 6 6 6 6 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 1.00783 1.00783 1.00783 1.00783 1.00783 5621.2664 34601.5767 37260.6001 0.99989 -0.01228 -0.00777 0.01222 0.99989 -0.00785 0.00787 0.00776 0.99994 1 0.01541 0.00250 0.00232 0.32106 0.05216 0.04844 7.72 32.20 38.29 58.08 75.05 81.77 97.04 103.02 123.72 138.07 182.65 188.26 218.38 259.49 279.73 301.84 316.59 337.88 354.93 358.86 388.84 403.54 415.50 428.91 461.45 467.39 492.72 505.97 521.41 523.61 554.55 570.04 580.73 592.47 601.19 653.38 666.08 668.36 684.54 689.19 739.56 773.23 797.79 817.00 840.46 856.54 878.31 907.60 940.50 999.99 1011.30 1035.69 1043.12 1086.10 1133.52 1157.46 1202.25 1215.76 1253.26 1280.20 1291.45 1297.25 1319.27 1338.03 1383.87 1412.55 1439.72 1450.57 1460.49 1475.40 1509.24 1533.26 1537.14 1542.87 1569.05 1591.50 1592.02 1596.30 1635.55 1658.35 1674.87 1717.08 1728.71 1737.39 1746.13 1754.19 1763.76 1797.06 1803.28 1835.20 1848.96 1869.47 1893.94 1946.30 1955.16 1978.05 2004.08 2008.52 2015.44 2037.68 2069.72 2084.08 2114.62 2118.77 2125.59 2170.72 2186.86 2196.84 2235.38 2239.65 2241.75 2244.75 2246.87 2256.28 2285.59 2319.83 2347.04 2350.76 2351.68 2355.21 2356.03 2363.08 2367.25 2380.15 2384.53 2390.42 2401.61 2409.96 2499.62 2557.01 2572.55 2590.86 2599.88 2736.56 2818.55 4540.97 4561.93 4600.86 4605.18 4611.82 4620.13 4631.23 4641.80 4677.31 4681.85 4682.31 4688.93 4694.80 4697.72 4700.83 4710.70 4715.37 4724.64 4739.40 4778.54 4872.28 4884.72 4898.49 4905.37 5458.95 5524.62 5719.70 0.495104 0.522241 0.523186 0.434432 -2038.848780 -2038.821642 -2038.820698 -2038.909451 2.976790D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE C[C@H](C(=O)Nc1c(c2c(s1)C[C@H](CC2)C(C)(C)C)C(=O)N)Oc3ccc(cc3)Cl C02182391 RHF 6-31G(d) (6D,10F) C1 434.143092 |X|Y|Z| 134.370741 49.168853 31.244579 59.100319 19 6 7 8 16 16 1 1 1 |36.858105| |12.502261|36.858105| |8.841223|17.596074|0.500000| |7.614807|12.470563|0.252671|36.858105| |6.482765|8.058508|0.201774|15.891682|73.516695| |5.434619|7.792901|0.170277|14.073364|15.000051|53.358707| |4.025343|5.051432|0.121785|7.820985|11.907655|18.803534|36.858105| |3.254448|3.908846|0.096445|5.149609|8.044169|10.628803|13.926077|36.858105| |2.711600|3.122355|0.079626|3.997113|6.794594|7.065637|8.140822|13.051756|36.858105| |2.746396|3.122594|0.080729|4.120123|7.506753|6.763367|7.690397|8.181250|14.212395|36.858105| |3.511906|4.092949|0.104777|6.087556|12.042488|9.489656|11.007515|7.385924|7.407060|10.950651|388.023441| |2.322714|2.562133|0.067657|3.216631|6.045383|4.915254|4.822476|5.023632|7.473380|12.644243|48.050349|36.858105| |2.031585|2.215353|0.058389|2.673967|4.872442|4.123684|3.878599|4.383720|6.567520|7.590578|32.696879|12.371153|36.858105| |2.049917|2.202948|0.057373|2.646267|4.793357|4.090688|3.814385|4.346780|6.286412|6.822659|31.180124|8.970443|17.481506|0.500000| |2.007587|2.230613|0.058867|2.660136|4.695272|4.226739|3.978510|4.880831|7.584508|6.866078|30.147499|7.647734|12.392880|0.248354|36.858105| |2.254355|2.537585|0.065680|3.056636|5.214289|5.120539|5.016961|7.150438|12.595036|7.701753|33.712081|6.332765|7.501927|0.198937|12.440920|36.858105| |1.771495|1.905517|0.050883|2.242222|4.130521|3.346155|2.985260|3.237456|4.292888|4.861768|25.018302|7.324706|12.210358|0.247758|7.314501|4.832814|36.858105| |1.678686|1.823183|0.049393|2.124400|3.914136|3.141805|2.754343|2.951159|3.772408|4.210592|22.836935|5.868024|7.394085|0.152425|6.246290|4.193337|12.385962|36.858105| |1.610162|1.715322|0.045654|1.977169|3.588733|2.954754|2.574138|2.842285|3.621108|3.782832|20.398234|4.864092|7.529844|0.202124|6.049150|4.324861|12.371864|7.620540|36.858105| |1.761725|1.863996|0.049860|2.190920|4.124109|3.184124|2.786863|2.888301|3.637621|4.318786|24.256224|6.439439|7.498005|0.189614|4.839080|3.752628|12.376274|7.619041|7.679089|36.858105| 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