CompChem-Database: details for selected entry

CHEMBL5194216_p0 (2536805)

FormulaC67H82ClF3N6O11S
MW1271.93
InChIKeyYIRCUQFPVHIARO-ILDSIJTKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms171
Number_Heavy_Atoms89
Number_Rings7
Number_Bonds177
Rotat_Bonds42
Unbranched_Chain17
Chiral_Centers3
ONatoms17
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors12
Lipinski_HB_Donors4
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP9.1
logP10.5553
PSA227.59
MR339.269
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-513.53867
PM7_Total_Energy_ev-15541.73005
PM7_Electronic_Energy_ev-256501.13282
PM7_Dipole_Debye8.8729
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.926
PM7_LUMO_Energy_ev-0.969
PM7_COSMO_Area_square_ang920.91
PM7_COSMO_Volue_cubic_ang1620.62
PM7_Electron_Affinity_ev0.969
PM7_Ionization_Energy_ev8.926
PM7_Energy_Gap_ev7.957
PM7_Global_Hardness_ev3.9785
PM7_Global_Softness_ev0.25135101168782203
PM7_Chemical_Potential_ev-4.9475
PM7_Electronigativity_ev4.9475
PM7_Back_Donation_Energy_ev-0.994625
PM7_Electrophilicity_ev3.0762543986427047
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[2-[2-[2-[2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1ccc(cc1)C(c2ccccc2)CN(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)OCCCN(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)/f/h72-73,75H
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)/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:171cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-25.3202,31.5128,0;-24.5363,24.033,0;-24.4056,31.1085,0;-26.1311,30.9276,0;-25.4509,24.4374,0;-23.7253,24.6182,0;-22.0059,32.2185,0;-22.4041,22.8024,0;-1.9986,.589,0;-1.4631,2.2392,0;-24.3008,30.1088,0;-26.0263,29.9279,0;-25.5557,25.4371,0;-23.8301,25.618,0;-22.4129,31.305,0;-21.0119,32.3285,0;-21.8142,21.9949,0;-2.9548,.8992,0;-2.4193,2.5495,0;-21.995,23.7206,0;-20.4102,23.0144,0;1.3131,.9519,0;-1.2577,1.2606,0;-3.1699,1.8811,0;-25.1106,29.5134,0;-24.7458,26.0325,0;-20.8193,22.0962,0;-21.8199,30.4933,0;-20.4189,31.5169,0;-20.9959,23.8312,0;-20.8199,30.5952,0;-.3065,.9519,0;;-5.2806,3.4764,0;-7.9124,5.5146,0;-19.6465,20.4761,0;-8.6835,6.8083,0;-7.1507,3.038,0;-8.5561,3.8476,0;-6.9451,4.0166,0;-8.1467,2.9335,0;-.5889,-.8082,0;-5.4823,7.2738,0;-5.706,5.8773,0;-6.8787,7.4974,0;-20.2329,21.2862,0;-4.1211,2.1897,0;-22.5321,28.8948,0;-9.2698,7.6183,0;-21.764,26.363,0;-22.3516,27.1722,0;-18.0655,19.7689,0;-23.9337,27.8772,0;-21.1765,25.5538,0;-17.4791,18.9589,0;-10.4426,9.2384,0;-11.029,10.0484,0;-16.3063,17.3388,0;-15.72,16.5287,0;-12.2017,11.6685,0;-12.7881,12.4785,0;-14.5472,14.9087,0;-13.9608,14.0986,0;-24.9282,27.7729,0;-7.1024,6.101,0;-19.425,31.627,0;-6.2924,6.6874,0;1.0014,0,0;-7.8096,4.5199,0;-5.0723,2.4984,0;-18.6518,20.5789,0;-7.6888,6.911,0;-22.9391,27.9814,0;-4.5377,4.1458,0;-8.8253,5.923,0;-20.0549,19.5633,0;-9.0918,5.8954,0;-9.8103,2.3904,0;-20.5889,24.7447,0;-9.8562,8.4283,0;-16.8927,18.1488,0;-11.6153,10.8585,0;-15.1336,15.7187,0;-13.3745,13.2886,0;-19.3149,30.6331,0;-19.5351,32.6209,0;-18.4311,31.7371,0;.5007,1.5426,0;-20.23,29.7877,0;-25.3723,32.0101,0;-24.4841,23.5357,0;-24.0014,31.4028,0;-26.5875,31.1318,0;-25.8551,24.143,0;-23.2689,24.4141,0;-22.3009,32.6222,0;-22.9013,22.7495,0;-1.8938,.1001,0;-1.0912,2.5734,0;-23.8435,29.9066,0;-26.4318,29.6353,0;-26.013,25.6393,0;-23.4247,25.9105,0;-22.9101,31.2521,0;-20.8105,32.7861,0;-22.0177,21.5382,0;-3.3252,.5634,0;-2.522,3.0388,0;-22.2899,24.1243,0;-19.9127,23.0651,0;1.7888,1.1058,0;-7.1503,2.538,0;-6.6533,2.9865,0;-8.8503,4.2519,0;-8.9887,3.5969,0;-6.741,4.473,0;-8.0424,2.4445,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-5.7755,7.6788,0;-5.1891,6.8687,0;-5.0773,7.5669,0;-5.301,6.1705,0;-6.111,5.5842,0;-5.4128,5.4723,0;-7.2838,7.2042,0;-6.4737,7.7906,0;-7.1719,7.9024,0;-19.8279,21.5794,0;-20.6379,20.993,0;-4.2754,1.7141,0;-3.9668,2.6653,0;-22.0754,28.6913,0;-22.9888,29.0983,0;-9.6749,7.3251,0;-8.8648,7.9115,0;-21.3594,26.6568,0;-22.1686,26.0693,0;-22.7562,26.8784,0;-21.947,27.466,0;-18.4705,19.4757,0;-17.6604,20.0621,0;-23.9858,28.3744,0;-23.8816,27.3799,0;-20.7719,25.8476,0;-21.5811,25.2601,0;-17.0741,19.252,0;-17.8841,18.6657,0;-10.0376,9.5316,0;-10.8476,8.9452,0;-11.434,9.7552,0;-10.624,10.3416,0;-16.7114,17.0456,0;-15.9013,17.632,0;-15.3149,16.8219,0;-16.125,16.2356,0;-11.7967,11.9617,0;-12.6067,11.3753,0;-13.1931,12.1854,0;-12.3831,12.7717,0;-14.9522,14.6155,0;-14.1422,15.2018,0;-13.5558,14.3918,0;-14.3659,13.8054,0;-25.4255,27.7208,0;-6.8092,5.696,0;-5.4437,2.1637,0;-18.4477,21.0354,0;-7.4846,7.3675,0;-9.9136,1.9012,0;
DuplicatesCHEMBL5194216_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194216_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194216_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194216_p0.sdf