CompChem-Database: details for selected entry

CHEMBL5185013 (2526767)

FormulaC65H101N5O11S
MW1160.6
InChIKeyYSMFXZSCUNPDFC-TWPSELGZNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms183
Number_Heavy_Atoms82
Number_Rings8
Number_Bonds190
Rotat_Bonds32
Unbranched_Chain18
Chiral_Centers11
ONatoms16
HB_Donor5
HB_Acceptor7
OpenEye_HB_Donors5
OpenEye_HB_Acceptors12
Lipinski_HB_Donors5
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP7.93
logP10.0899
PSA235.35
MR325.847
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-499.57235
PM7_Total_Energy_ev-13704.64082
PM7_Electronic_Energy_ev-244166.26811
PM7_Dipole_Debye9.56357
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.835
PM7_LUMO_Energy_ev-1.145
PM7_COSMO_Area_square_ang877.39
PM7_COSMO_Volue_cubic_ang1528.01
PM7_Electron_Affinity_ev1.145
PM7_Ionization_Energy_ev8.835
PM7_Energy_Gap_ev7.69
PM7_Global_Hardness_ev3.845
PM7_Global_Softness_ev0.26007802340702213
PM7_Chemical_Potential_ev-4.99
PM7_Electronigativity_ev4.99
PM7_Back_Donation_Energy_ev-0.96125
PM7_Electrophilicity_ev3.2379843953185956
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[3-[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]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)CCOCCOCCOCCOCCOCCNC(=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)CCOCCOCCOCCOCCOCCNC(=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/C65H101N5O11S/c1-43-54(82-42-68-43)45-14-12-44(13-15-45)40-67-56(74)49-38-46(71)41-70(49)57(75)55(59(2,3)4)69-53(73)20-28-77-30-32-79-34-36-81-37-35-80-33-31-78-29-27-66-58(76)65-25-23-60(5,6)39-48(65)47-16-17-51-62(9)21-19-52(72)61(7,8)50(62)18-22-64(51,11)63(47,10)24-26-65/h12-16,42,46,48-52,55,71-72H,17-41H2,1-11H3,(H,66,76)(H,67,74)(H,69,73)/f/h66-67,69H
InChI_3D1S/C65H101N5O11S/c1-43-54(82-42-68-43)45-14-12-44(13-15-45)40-67-56(74)49-38-46(71)41-70(49)57(75)55(59(2,3)4)69-53(73)20-28-77-30-32-79-34-36-81-37-35-80-33-31-78-29-27-66-58(76)65-25-23-60(5,6)39-48(65)47-16-17-51-62(9)21-19-52(72)61(7,8)50(62)18-22-64(51,11)63(47,10)24-26-65/h12-16,42,46,48-52,55,71-72H,17-41H2,1-11H3,(H,66,76)(H,67,74)(H,69,73)/t46-,48+,49+,50+,51-,52+,55-,62+,63-,64-,65+/m1/s1
AuxInfo1/1/N:40,48,49,50,44,45,46,47,42,41,43,3,4,1,2,10,16,17,18,52,23,22,24,19,21,20,53,54,55,56,57,58,59,60,61,62,63,26,25,51,27,5,9,7,6,33,11,28,29,31,30,32,15,8,64,12,14,13,65,38,39,36,34,37,35,69,68,66,70,67,76,75,74,71,73,72,77,78,79,80,81,82/E:(2,3,4)(5,6)(7,8)(12,13)(14,15)/F:m/E:m/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;s48s49s50s64;d5s9;s14s27s29;s12s51;s13s53;s15s64;d12;d13;d14;d15;s32;s33;s54s56;s55s57;s58s60;s59s61;s62s63;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;s68;s69;s70;s75;s76;/rC:-2.712,.8204,0;-2.1765,2.4707,0;-3.6681,1.1307,0;-3.1326,2.781,0;1.3131,.9519,0;-1.9711,1.492,0;-3.8833,2.1125,0;-.3065,.9519,0;;-2.0175,-7.1681,0;-3.0071,-6.9662,0;-5.1952,4.1153,0;-6.0393,-5.4259,0;-5.5313,6.7291,0;-6.9717,7.1684,0;-1.695,-8.127,0;-3.7195,-10.4003,0;-.7512,-10.9948,0;-4.6921,-7.5189,0;-5.0095,-6.5455,0;-4.647,-4.8123,0;-4.0365,-9.4374,0;-1.0723,-10.0463,0;-3.9619,-4.0532,0;-2.6443,-5.2377,0;-3.9738,4.6582,0;-3.8039,6.2713,0;-3.3249,-5.9983,0;-4.8866,5.0664,0;-2.3699,-8.8911,0;-2.72,-10.6002,0;-1.4175,-11.7526,0;-3.3044,5.4032,0;-3.6829,-7.7241,0;-4.3267,-5.7854,0;-2.0525,-9.8484,0;-3.3623,-8.6828,0;-2.9601,-4.2687,0;-2.4022,-11.5515,0;-.5889,-.8082,0;-2.7034,-7.9254,0;-3.032,-9.6468,0;-5.0763,-8.3296,0;-2.9239,-3.2693,0;-1.2271,-4.0254,0;-2.4492,-13.3009,0;-4.1331,-11.8092,0;-4.9149,9.6651,0;-4.1417,8.4809,0;-6.099,8.8918,0;-4.8345,2.4212,0;-7.9504,7.3738,0;-7.6853,-5.9652,0;-8.1559,6.3951,0;-8.6639,-5.7598,0;-8.5668,4.4378,0;-10.6213,-5.3489,0;-8.7722,3.4591,0;-10.4158,-4.3702,0;-9.1831,1.5018,0;-10.0049,-2.4129,0;-9.3886,.5231,0;-9.7995,-1.4342,0;-5.3258,7.7077,0;-5.1204,8.6864,0;1.0014,0,0;-4.7864,6.0618,0;-4.5258,3.3724,0;-6.7066,-6.1707,0;-6.3045,7.9132,0;-6.1733,3.907,0;-6.3508,-4.4756,0;-6.4815,6.4177,0;-6.6603,6.2181,0;.0763,-12.6643,0;-1.888,6.4309,0;-8.3613,5.4165,0;-9.6426,-5.5543,0;-8.9777,2.4805,0;-10.2104,-3.3915,0;-9.594,-.4555,0;.5007,1.5426,0;-2.6072,.3316,0;-1.8046,2.8049,0;-4.0386,.7949,0;-3.2353,3.2703,0;1.7888,1.1058,0;-1.6863,-6.7935,0;-1.2559,-7.8879,0;-1.3834,-8.518,0;-3.7323,-10.9001,0;-4.2142,-10.4731,0;-.3126,-10.7547,0;-.4387,-11.3851,0;-4.7064,-8.0187,0;-5.187,-7.5903,0;-5.4507,-6.7808,0;-5.3178,-6.1519,0;-5.088,-5.048,0;-4.9551,-4.4185,0;-4.477,-9.6738,0;-4.3458,-9.0445,0;-1.0603,-9.5465,0;-.578,-9.971,0;-4.3855,-3.7876,0;-3.7737,-3.59,0;-2.2032,-5.0022,0;-2.3355,-5.631,0;-3.5692,4.3644,0;-4.2241,4.2254,0;-3.9584,6.7468,0;-3.347,6.4743,0;-3.6589,-6.3704,0;-5.3759,5.1692,0;-1.88,-8.9913,0;-2.2301,-10.7004,0;-1.6005,-12.2179,0;-2.9697,5.0316,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-2.6027,-7.4357,0;-2.8041,-8.4152,0;-2.2136,-8.0261,0;-3.1328,-10.1366,0;-2.9312,-9.1571,0;-3.5218,-9.546,0;-5.1772,-8.8193,0;-4.9754,-7.8399,0;-5.566,-8.2287,0;-3.4236,-3.2512,0;-2.4243,-3.2874,0;-2.9058,-2.7696,0;-1.2966,-3.5303,0;-1.1576,-4.5206,0;-.732,-3.9559,0;-1.9493,-13.3143,0;-2.949,-13.2875,0;-2.4626,-13.8007,0;-4.0595,-12.3038,0;-4.2067,-11.3147,0;-4.6277,-11.8828,0;-5.4042,9.7678,0;-4.4256,9.5623,0;-4.8122,10.1544,0;-4.039,8.9703,0;-4.2444,7.9916,0;-3.6524,8.3782,0;-6.2017,8.4025,0;-5.9963,9.3812,0;-6.5884,8.9946,0;-5.3101,2.5755,0;-4.9888,1.9456,0;-8.4397,7.4765,0;-7.8477,7.8631,0;-7.5826,-5.4759,0;-7.788,-6.4546,0;-7.6665,6.2924,0;-8.6452,6.4979,0;-8.7667,-6.2491,0;-8.5612,-5.2704,0;-9.0561,4.5405,0;-8.0774,4.3351,0;-10.724,-5.8382,0;-11.1106,-5.2461,0;-8.2829,3.3564,0;-9.2615,3.5619,0;-10.9052,-4.2675,0;-9.9265,-4.4729,0;-9.6724,1.6045,0;-8.6938,1.3991,0;-9.5156,-2.5156,0;-10.4943,-2.3101,0;-8.8992,.4204,0;-9.8779,.6259,0;-10.2888,-1.3315,0;-9.3101,-1.5369,0;-4.8365,7.605,0;-4.0368,3.4765,0;-6.5509,-6.6458,0;-6.4602,8.3883,0;.0641,-13.1641,0;-1.4313,6.2272,0;
DuplicatesCHEMBL5185013
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185013.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185013.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185013.sdf