CompChem-Database: details for selected entry

CHEMBL5194216_p7 (2536806)

FormulaC67H83ClF3N6O11S
MW1272.94
InChIKeyYIRCUQFPVHIARO-DNCVCWLINA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms172
Number_Heavy_Atoms89
Number_Rings7
Number_Bonds178
Rotat_Bonds42
Unbranched_Chain17
Chiral_Centers3
ONatoms17
HB_Donor5
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors11
Lipinski_HB_Donors5
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP9.1
logP9.1382
PSA228.79
MR340.527
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-382.18296
PM7_Total_Energy_ev-15549.45386
PM7_Electronic_Energy_ev-255970.22852
PM7_Dipole_Debye25.39044
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.419
PM7_LUMO_Energy_ev-4.071
PM7_COSMO_Area_square_ang932.47
PM7_COSMO_Volue_cubic_ang1601.27
PM7_Electron_Affinity_ev4.071
PM7_Ionization_Energy_ev10.419
PM7_Energy_Gap_ev6.348
PM7_Global_Hardness_ev3.174
PM7_Global_Softness_ev0.315059861373661
PM7_Chemical_Potential_ev-7.245
PM7_Electronigativity_ev7.245
PM7_Back_Donation_Energy_ev-0.7935
PM7_Electrophilicity_ev8.26875
OPENEYE_Name(~{R})-[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)-[3-[3-[2-[2-[2-[2-[2-[2-[2-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-2-oxo-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-ethyl]phenoxy]propyl]ammonium
SMILESc1ccc(cc1)C(c2ccccc2)C[NH+](Cc3cccc(c3Cl)C(F)(F)F)CCCOc4cccc(c4)CC(=O)NCCOCCOCCOCCOCCOCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOCCNC(=O)Cc1cccc(c1)OCCC[N@@H+](Cc1cccc(c1Cl)C(F)(F)F)CC(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C67H82ClF3N6O11S/c1-47-62(89-46-74-47)52-24-22-48(23-25-52)41-73-64(81)58-40-54(78)43-77(58)65(82)63(66(2,3)4)75-60(80)45-87-37-36-86-35-34-85-33-32-84-31-30-83-29-26-72-59(79)39-49-14-11-20-55(38-49)88-28-13-27-76(42-53-19-12-21-57(61(53)68)67(69,70)71)44-56(50-15-7-5-8-16-50)51-17-9-6-10-18-51/h5-12,14-25,38,46,54,56,58,63,78H,13,26-37,39-45H2,1-4H3,(H,72,79)(H,73,81)(H,75,80)/p+1/fC67H83ClF3N6O11S/h72-73,75-76H/q+1
InChI_3D1S/C67H82ClF3N6O11S/c1-47-62(89-46-74-47)52-24-22-48(23-25-52)41-73-64(81)58-40-54(78)43-77(58)65(82)63(66(2,3)4)75-60(80)45-87-37-36-86-35-34-85-33-32-84-31-30-83-29-26-72-59(79)39-49-14-11-20-55(38-49)88-28-13-27-76(42-53-19-12-21-57(61(53)68)67(69,70)71)44-56(50-15-7-5-8-16-50)51-17-9-6-10-18-51/h5-12,14-25,38,46,54,56,58,63,78H,13,26-37,39-45H2,1-4H3,(H,72,79)(H,73,81)(H,75,80)/p+1/t54-,58+,63-/m1/s1
AuxInfo1/1/N:42,43,44,45,1,2,3,4,5,6,8,7,50,17,11,12,13,14,15,20,16,18,19,9,10,52,51,54,55,58,59,62,63,61,60,57,56,21,46,38,47,48,39,53,49,22,33,24,27,25,26,23,28,41,30,64,29,40,36,37,31,32,65,34,35,67,66,89,85,86,87,71,70,68,72,73,69,78,76,77,74,75,81,83,84,82,80,79,88/E:(2,3,4)(5,6)(7,8,9,10)(15,16,17,18)(22,23)(24,25)(50,51)(69,70,71)/F:m/E:m/rA:172cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;s3;d4;s5;d6;d7;s7;d8;d9;s10;s8;;;s9d10;s18d19;d11s12;d13s14;s17d21;s15;d16;d20s21;d28s29;s23;d32;;;;;;;s34s38;s38s39;s33;;;;s27s36;s24;s28;s37;;s50;;;s50;s52;;s56;;s58;;s60;;s62;s25s26s53;s35;s29;s43s44s45s65;d22s33;s35s39s40;s34s47;s36s52;s37s65;s48s51s53;d34;d35;d36;d37;s41;s30s54;s49s56;s55s58;s57s60;s59s62;s61s63;s66;s66;s66;s22s32;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s38;s38;s39;s39;s40;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s65;s70;s71;s72;s78;s73;/rC:-39.8008,-4.7293,0;-35.0529,-7.1248,0;-39.5996,-3.7497,0;-39.0569,-5.3977,0;-36.0325,-6.9236,0;-34.3845,-6.381,0;-36.2525,.1241,0;-29.234,-3.9974,0;-1.9986,.589,0;-1.4631,2.2392,0;-38.6449,-3.4353,0;-38.1022,-5.0833,0;-36.3469,-5.9689,0;-34.699,-5.4262,0;-35.9397,-.8257,0;-35.5907,.8738,0;-28.285,-3.6819,0;-2.9548,.8992,0;-2.4193,2.5495,0;-29.9836,-3.3278,0;-28.8278,-2.0338,0;1.3131,.9519,0;-1.2577,1.2606,0;-3.1699,1.8811,0;-37.8913,-4.1005,0;-35.6817,-5.2153,0;-28.0781,-2.7035,0;-34.955,-1.0279,0;-34.606,.6716,0;-29.7844,-2.3426,0;-34.2832,-.2802,0;-.3065,.9519,0;;-5.2806,3.4764,0;-7.8944,3.1404,0;-26.1776,-2.0807,0;-9.2781,2.546,0;-5.8235,4.6979,0;-7.4365,4.8678,0;-6.2317,3.7851,0;-6.5684,5.3673,0;-.5889,-.8082,0;-6.9601,.2896,0;-6.3213,1.5513,0;-8.2218,.9285,0;-27.1279,-2.3921,0;-4.1211,2.1897,0;-34.6422,-1.9777,0;-10.2283,2.2346,0;-32.4298,-2.302,0;-33.3796,-2.6148,0;-24.4825,-2.4365,0;-35.2793,-3.2403,0;-31.48,-1.9892,0;-23.5322,-2.1251,0;-12.1289,1.6118,0;-13.0792,1.3004,0;-21.6317,-1.5023,0;-20.6814,-1.1909,0;-14.9797,.6776,0;-15.93,.3661,0;-18.7808,-.5681,0;-17.8305,-.2567,0;-36.2291,-3.5531,0;-7.583,2.1901,0;-33.9443,1.4214,0;-7.2715,1.2399,0;1.0014,0,0;-7.2271,3.8852,0;-5.0723,2.4984,0;-25.4328,-2.7479,0;-8.5332,1.8787,0;-34.3295,-2.9275,0;-4.5377,4.1458,0;-8.873,3.3459,0;-25.9721,-1.102,0;-9.0726,3.5247,0;-7.5962,6.7837,0;-30.5302,-1.6764,0;-11.1786,1.9232,0;-22.5819,-1.8137,0;-14.0294,.989,0;-19.7311,-.8795,0;-16.8803,.0547,0;-33.1946,.7596,0;-34.694,2.0831,0;-33.2825,2.1711,0;.5007,1.5426,0;-33.3036,-.4814,0;-40.2757,-4.8857,0;-34.8965,-7.5997,0;-39.973,-3.4172,0;-39.1597,-5.887,0;-36.365,-7.297,0;-33.8952,-6.4837,0;-36.7423,.2247,0;-29.3353,-4.4871,0;-1.8938,.1001,0;-1.0912,2.5734,0;-38.5443,-2.9455,0;-37.7303,-5.4175,0;-36.8367,-5.8683,0;-34.3648,-5.0543,0;-36.2722,-1.1991,0;-35.7492,1.348,0;-27.9121,-4.015,0;-3.3252,.5634,0;-2.522,3.0388,0;-30.4581,-3.4856,0;-28.7244,-1.5447,0;1.7888,1.1058,0;-5.5297,5.1024,0;-5.3907,4.4476,0;-7.9121,4.7133,0;-7.6396,5.3247,0;-6.3345,3.2958,0;-6.1969,5.7019,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-7.4353,.1339,0;-6.485,.4453,0;-6.8044,-.1856,0;-6.1656,1.0761,0;-6.477,2.0264,0;-5.8461,1.707,0;-8.3775,1.4036,0;-8.0661,.4533,0;-8.697,.7728,0;-26.9722,-2.8672,0;-27.2836,-1.9169,0;-4.2754,1.7141,0;-3.9668,2.6653,0;-34.1673,-1.8213,0;-35.1172,-2.1341,0;-10.384,2.7097,0;-10.0726,1.7594,0;-32.5862,-1.8271,0;-32.2734,-2.7769,0;-33.2232,-3.0897,0;-33.536,-2.1398,0;-24.6382,-1.9614,0;-24.3268,-2.9117,0;-35.4357,-2.7654,0;-35.1229,-3.7152,0;-31.6364,-1.5143,0;-31.3236,-2.4641,0;-23.3765,-2.6002,0;-23.6879,-1.65,0;-11.9732,1.1366,0;-12.2846,2.0869,0;-13.2349,1.7755,0;-12.9235,.8252,0;-21.7874,-1.0272,0;-21.476,-1.9774,0;-20.5257,-1.666,0;-20.8371,-.7158,0;-14.824,.2024,0;-15.1354,1.1527,0;-16.0857,.8413,0;-15.7743,-.109,0;-18.9365,-.0929,0;-18.6251,-1.0432,0;-17.6748,-.7318,0;-17.9862,.2185,0;-36.3855,-3.0782,0;-7.1078,2.3458,0;-5.4437,2.1637,0;-25.5355,-3.2373,0;-8.636,1.3894,0;-7.3925,7.2404,0;-34.1731,-3.4025,0;
DuplicatesCHEMBL5194216_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194216_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194216_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194216_p7.sdf