CompChem-Database: details for selected entry

CHEMBL5186758 (2528631)

FormulaC69H109N5O13S
MW1248.71
InChIKeyQBCANXKIEFUGTD-ZAMLDQLFNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms197
Number_Heavy_Atoms88
Number_Rings8
Number_Bonds204
Rotat_Bonds38
Unbranched_Chain24
Chiral_Centers11
ONatoms18
HB_Donor5
HB_Acceptor7
OpenEye_HB_Donors5
OpenEye_HB_Acceptors14
Lipinski_HB_Donors5
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP7.86
logP10.1231
PSA253.81
MR347.245
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-582.55385
PM7_Total_Energy_ev-14893.74519
PM7_Electronic_Energy_ev-282931.23132
PM7_Dipole_Debye7.63193
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.654
PM7_LUMO_Energy_ev-0.851
PM7_COSMO_Area_square_ang915.57
PM7_COSMO_Volue_cubic_ang1649.54
PM7_Electron_Affinity_ev0.851
PM7_Ionization_Energy_ev8.654
PM7_Energy_Gap_ev7.803
PM7_Global_Hardness_ev3.9015
PM7_Global_Softness_ev0.2563116749967961
PM7_Chemical_Potential_ev-4.7525
PM7_Electronigativity_ev4.7525
PM7_Back_Donation_Energy_ev-0.975375
PM7_Electrophilicity_ev2.894560585672177
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-[2-[2-[2-[2-[[(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)C45CCC6(C(=CCC7C6(CCC8C7(CCC(C8(C)C)O)C)C)C4CC(CC5)(C)C)C)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C69H109N5O13S/c1-47-58(88-46-72-47)49-14-12-48(13-15-49)44-71-60(78)53-42-50(75)45-74(53)61(79)59(63(2,3)4)73-57(77)20-28-81-30-32-83-34-36-85-38-40-87-41-39-86-37-35-84-33-31-82-29-27-70-62(80)69-25-23-64(5,6)43-52(69)51-16-17-55-66(9)21-19-56(76)65(7,8)54(66)18-22-68(55,11)67(51,10)24-26-69/h12-16,46,50,52-56,59,75-76H,17-45H2,1-11H3,(H,70,80)(H,71,78)(H,73,77)/f/h70-71,73H
InChI_3D1S/C69H109N5O13S/c1-47-58(88-46-72-47)49-14-12-48(13-15-49)44-71-60(78)53-42-50(75)45-74(53)61(79)59(63(2,3)4)73-57(77)20-28-81-30-32-83-34-36-85-38-40-87-41-39-86-37-35-84-33-31-82-29-27-70-62(80)69-25-23-64(5,6)43-52(69)51-16-17-55-66(9)21-19-56(76)65(7,8)54(66)18-22-68(55,11)67(51,10)24-26-69/h12-16,46,50,52-56,59,75-76H,17-45H2,1-11H3,(H,70,80)(H,71,78)(H,73,77)/t50-,52+,53+,54+,55-,56+,59-,66+,67-,68-,69+/m1/s1
AuxInfo1/1/N:40,48,49,50,44,45,46,47,42,41,43,3,4,1,2,10,16,17,18,52,23,22,24,19,21,20,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,26,25,51,27,5,9,7,6,33,11,28,29,31,30,32,15,8,68,12,14,13,69,38,39,36,34,37,35,73,72,70,74,71,80,79,78,75,77,76,81,82,83,84,85,86,87,88/E:(2,3,4)(5,6)(7,8)(12,13)(14,15)/F:m/E:m/rA:197cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s6;d8;;d10;;;;;s10;;;;s19;;s17;s18;s21;;;;s11s25;s12s26;s16;s17;s18;s26s27;s11s19;s13s20s21s28;s23s30s31;s22s30s34;s24s25;s31s32;s9;s34;s36;s37;s38;s38;s39;s39;;;;s7;s15;;s52;s53;;;s56;s57;;;s60;s61;;;s64;s65;s14;s48s49s50s68;d5s9;s14s27s29;s12s51;s13s53;s15s68;d12;d13;d14;d15;s32;s33;s54s56;s55s57;s58s60;s59s61;s62s64;s63s65;s66s67;s5s8;s1;s2;s3;s4;s5;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;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;s64;s65;s65;s66;s66;s67;s67;s68;s72;s73;s74;s79;s80;/rC:-1.9986,.589,0;-1.4631,2.2392,0;-2.9548,.8992,0;-2.4193,2.5495,0;1.3131,.9519,0;-1.2577,1.2606,0;-3.1699,1.8811,0;-.3065,.9519,0;;11.0201,-11.2883,0;10.0304,-11.0864,0;-5.8152,1.8289,0;6.9982,-9.5461,0;-8.429,1.4929,0;-8.8682,.0525,0;11.3425,-12.2472,0;9.3181,-14.5205,0;12.2864,-15.115,0;8.3454,-11.6391,0;8.028,-10.6658,0;8.3905,-8.9326,0;9.0011,-13.5576,0;11.9653,-14.1665,0;9.0756,-8.1734,0;10.3933,-9.3579,0;-6.3581,3.0504,0;-7.9711,3.2203,0;9.7127,-10.1186,0;-6.7663,2.1376,0;10.6676,-13.0113,0;10.3176,-14.7204,0;11.6201,-15.8729,0;-7.103,3.7198,0;9.3546,-11.8443,0;8.7109,-9.9056,0;10.985,-13.9686,0;9.6753,-12.8031,0;10.0774,-8.3889,0;10.6354,-15.6718,0;-.5889,-.8082,0;10.3341,-12.0457,0;10.0055,-13.767,0;7.9613,-12.4498,0;10.1408,-6.64,0;11.8104,-8.1457,0;10.5884,-17.4211,0;8.9044,-15.9294,0;-11.365,2.1093,0;-10.1808,2.8825,0;-10.5917,.9252,0;-4.1211,2.1897,0;-9.0737,-.9262,0;5.3523,-10.0855,0;-9.2792,-1.9049,0;4.3736,-9.88,0;-9.6901,-3.8622,0;2.4163,-9.4691,0;-9.8955,-4.8409,0;1.4376,-9.2636,0;-10.3064,-6.7982,0;-.5197,-8.8527,0;-9.3277,-7.0037,0;-1.4984,-8.6473,0;-7.3704,-7.4146,0;-3.4557,-8.2364,0;-6.3917,-7.62,0;-4.4344,-8.0309,0;-9.4076,1.6984,0;-10.3863,1.9038,0;1.0014,0,0;-7.7617,2.2378,0;-5.0723,2.4984,0;6.3309,-10.2909,0;-9.6131,.7197,0;-5.6069,.8509,0;6.6868,-8.5958,0;-8.1175,.5427,0;-7.918,.3639,0;13.1139,-16.7845,0;-8.1308,5.1362,0;-9.4846,-2.8835,0;3.3949,-9.6745,0;-10.101,-5.8196,0;.4589,-9.0582,0;-8.3491,-7.2091,0;-2.4771,-8.4418,0;-5.4131,-7.8255,0;.5007,1.5426,0;-1.8938,.1001,0;-1.0912,2.5734,0;-3.3252,.5634,0;-2.522,3.0388,0;1.7888,1.1058,0;11.3512,-10.9137,0;11.7816,-12.0081,0;11.6542,-12.6382,0;9.3053,-15.0204,0;8.8234,-14.5934,0;12.725,-14.875,0;12.5989,-15.5053,0;8.3311,-12.1389,0;7.8506,-11.7105,0;7.5868,-10.901,0;7.7198,-10.2721,0;7.9496,-9.1683,0;8.0825,-8.5387,0;8.5605,-13.794,0;8.6918,-13.1648,0;11.9773,-13.6667,0;12.4596,-14.0912,0;8.652,-7.9078,0;9.2638,-7.7102,0;10.8343,-9.1225,0;10.702,-9.7512,0;-6.0643,3.455,0;-5.9253,2.8001,0;-8.4467,3.0658,0;-8.1742,3.6772,0;9.3787,-10.4907,0;-6.8691,1.6483,0;11.1575,-13.1115,0;10.8074,-14.8206,0;11.4371,-16.3382,0;-6.7315,4.0544,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;10.4348,-11.5559,0;10.2335,-12.5354,0;10.8239,-12.1463,0;9.9047,-14.2568,0;10.1063,-13.2773,0;9.5158,-13.6663,0;7.8604,-12.9396,0;8.0622,-11.9601,0;7.4716,-12.3489,0;9.6411,-6.6219,0;10.6404,-6.6581,0;10.1589,-6.1404,0;11.7409,-7.6505,0;11.8799,-8.6408,0;12.3056,-8.0762,0;11.0882,-17.4346,0;10.0886,-17.4077,0;10.575,-17.921,0;8.978,-16.424,0;8.8308,-15.4349,0;8.4099,-16.003,0;-11.4677,1.6199,0;-11.2622,2.5986,0;-11.8543,2.212,0;-10.6702,2.9852,0;-9.6915,2.7798,0;-10.0781,3.3718,0;-10.1024,.8224,0;-11.0811,1.0279,0;-10.6945,.4358,0;-3.9668,2.6653,0;-4.2754,1.7141,0;-8.5844,-1.0289,0;-9.563,-.8235,0;5.455,-9.5961,0;5.2495,-10.5748,0;-8.7898,-2.0076,0;-9.7685,-1.8022,0;4.2709,-10.3693,0;4.4763,-9.3907,0;-10.1794,-3.7595,0;-9.2007,-3.9649,0;2.519,-8.9798,0;2.3135,-9.9584,0;-9.4062,-4.9436,0;-10.3848,-4.7382,0;1.3349,-9.753,0;1.5403,-8.7743,0;-10.7957,-6.6955,0;-10.4091,-7.2876,0;-.417,-8.3634,0;-.6225,-9.3421,0;-9.225,-6.5143,0;-9.4305,-7.493,0;-1.6011,-9.1366,0;-1.3957,-8.158,0;-7.4731,-7.9039,0;-7.2677,-6.9252,0;-3.353,-7.7471,0;-3.5585,-8.7257,0;-6.289,-7.1307,0;-6.4945,-8.1094,0;-4.5371,-8.5203,0;-4.3317,-7.5416,0;-9.3049,2.1877,0;-5.1764,2.9874,0;6.4866,-10.766,0;-10.0882,.564,0;13.1017,-17.2844,0;-7.9271,5.5929,0;
DuplicatesCHEMBL5186758
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186758.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186758.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186758.sdf