CompChem-Database: details for selected entry

CHEMBL5196329_p0 (2539099)

FormulaC60H65F2N11O13S2
MW1250.36
InChIKeyQUEUAHUKDHOCBD-FTQCXBLJNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms88
Number_Rings9
Number_Bonds161
Rotat_Bonds34
Unbranched_Chain14
Chiral_Centers3
ONatoms24
HB_Donor5
HB_Acceptor12
OpenEye_HB_Donors5
OpenEye_HB_Acceptors16
Lipinski_HB_Donors5
Lipinski_HB_Acceptors24
Lipinski_Violations3
XLogP30
XLogP5.17
logP8.5025
PSA338.78
MR321.319
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-406.12884
PM7_Total_Energy_ev-15415.19037
PM7_Electronic_Energy_ev-260204.47059
PM7_Dipole_Debye8.20415
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.198
PM7_LUMO_Energy_ev-1.236
PM7_COSMO_Area_square_ang831.75
PM7_COSMO_Volue_cubic_ang1479.79
PM7_Electron_Affinity_ev1.236
PM7_Ionization_Energy_ev9.198
PM7_Energy_Gap_ev7.962
PM7_Global_Hardness_ev3.981
PM7_Global_Softness_ev0.25119316754584275
PM7_Chemical_Potential_ev-5.217
PM7_Electronigativity_ev5.217
PM7_Back_Donation_Energy_ev-0.99525
PM7_Electrophilicity_ev3.4183733986435567
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[2-[2-[2-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1ccc(c(c1)c2nnc(o2)c3cnc4n3cc(cc4)c5cc(c(nc5)OC)NS(=O)(=O)c6ccc(cc6F)F)C(=O)NCCOCCOCCOCCOCC(=O)NC(C(=O)N7CC(CC7C(=O)NCc8ccc(cc8)c9c(ncs9)C)O)C(C)(C)C
Canonical_SMILESCOc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc2n(c1)c(cn2)c1nnc(o1)c1ccccc1C(=O)NCCOCCOCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI1/C60H65F2N11O13S2/c1-36-52(87-35-67-36)38-12-10-37(11-13-38)29-65-55(77)47-28-42(74)33-73(47)59(78)53(60(2,3)4)68-51(75)34-85-25-24-84-23-22-83-21-20-82-19-18-63-54(76)43-8-6-7-9-44(43)56-69-70-58(86-56)48-31-64-50-17-14-39(32-72(48)50)40-26-46(57(81-5)66-30-40)71-88(79,80)49-16-15-41(61)27-45(49)62/h6-17,26-27,30-32,35,42,47,53,71,74H,18-25,28-29,33-34H2,1-5H3,(H,63,76)(H,65,77)(H,68,75)/f/h63,65,68H
InChI_3D1S/C60H65F2N11O13S2/c1-36-52(87-35-67-36)38-12-10-37(11-13-38)29-65-55(77)47-28-42(74)33-73(47)59(78)53(60(2,3)4)68-51(75)34-85-25-24-84-23-22-83-21-20-82-19-18-63-54(76)43-8-6-7-9-44(43)56-69-70-58(86-56)48-31-64-50-17-14-39(32-72(48)50)40-26-46(57(81-5)66-30-40)71-88(79,80)49-16-15-41(61)27-45(49)62/h6-17,26-27,30-32,35,42,47,53,71,74H,18-25,28-29,33-34H2,1-5H3,(H,63,76)(H,65,77)(H,68,75)/t42-,47+,53-/m1/s1
AuxInfo1/1/N:44,45,46,47,48,2,1,6,3,7,8,4,5,33,9,10,32,51,52,55,56,58,57,54,53,11,12,40,49,13,14,34,41,50,15,27,20,16,35,18,22,43,19,17,23,21,42,25,24,31,39,26,59,36,37,29,28,30,38,60,85,86,69,62,70,61,63,71,64,65,68,66,67,79,75,72,73,74,76,77,80,82,84,83,81,78,87,88/E:(2,3,4)(10,11)(12,13)(79,80)/F:m/E:m/CRV:88.6/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;;;;;;s4d5;d3;d11s13;d6s17;s7d8;s11;s9d12;s12;s10d23;d14;s16;d26;d21;s17;s25;;s31;d32;;s18s33d34;s19;;;;;;s37s40;s40s41;s27;;;;;s20;s39;;s51;;s53;;s55;;s57;s38;s45s46s47s59;d13s28;s14d31;d15s27;d29;d30s64;s25s31s34;s38s41s42;s21;s36s51;s37s49;s39s59;d36;d37;d38;d39;;;s29s30;s43;s28s48;s50s53;s52s55;s54s57;s56s58;s22;s23;s15s26;s24s68d76d77;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s32;s33;s34;s40;s40;s41;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s68;s69;s70;s71;s79;/rC:5.4606,5.7563,0;6.3772,5.3566,0;4.6526,5.1671,0;1.1179,-12.4718,0;1.1224,-14.2068,0;6.487,4.3574,0;2.1231,-12.4692,0;2.1276,-14.2041,0;-4.96,-2.906,0;-4.9658,-1.9008,0;-1.7328,1.002,0;-3.225,-2.8959,0;-.8719,2.5085,0;3.2858,.5022,0;-1.9192,-12.8473,0;.6226,-13.3406,0;4.7624,4.1679,0;-.8675,1.5033,0;5.6802,3.758,0;2.633,-13.3353,0;-2.6025,1.4957,0;-4.0896,-3.3984,0;-3.2308,-1.8907,0;-4.1013,-1.388,0;2.6938,1.3168,0;-.3774,-13.3432,0;-.9606,-14.1555,0;-2.6068,2.5009,0;3.9545,3.5787,0;3.0029,2.2678,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;5.7894,2.764,0;5.1353,-14.1948,0;8.2648,-13.0603,0;8.2341,-11.5547,0;6.7813,-15.1848,0;8.3671,-14.8444,0;6.8852,-14.1903,0;7.6975,-15.5892,0;-.6475,-15.1052,0;11.2468,-12.7327,0;10.362,-13.8359,0;10.1436,-11.8479,0;-3.4838,3.9945,0;3.633,-13.3327,0;8.1249,-10.5607,0;6.8141,1.3675,0;6.9233,.3735,0;7.9064,-8.5726,0;7.7972,-7.5786,0;7.1418,-1.6145,0;7.251,-2.6085,0;7.5787,-5.5906,0;7.4695,-4.5966,0;9.2588,-12.9511,0;10.2528,-12.8419,0;-1.7416,3.0124,0;2.6938,-.3126,0;-1.9139,-13.8489,0;3.001,3.8855,0;2.4127,3.075,0;1.736,1.0058,0;7.8624,-13.9758,0;-4.1129,.6119,0;6.7049,2.3615,0;4.633,-13.3301,0;9.1496,-11.9571,0;4.9832,2.1723,0;4.6375,-15.0622,0;7.6732,-12.2541,0;7.4279,-12.1463,0;-5.1071,-.3939,0;-3.1071,-.3823,0;3.9552,2.5741,0;9.1149,-16.6156,0;-3.4765,2.9946,0;8.0156,-9.5667,0;7.0326,-.6205,0;7.688,-6.5846,0;7.3603,-3.6026,0;-4.0838,-4.3984,0;-2.3662,-1.3882,0;-.965,-12.5337,0;-4.1071,-.3881,0;5.406,6.2533,0;6.7799,5.653,0;4.1952,5.3689,0;.8661,-12.0398,0;.8729,-14.6401,0;6.9454,4.1575,0;2.3706,-12.0348,0;2.3774,-14.6372,0;-5.3911,-3.1591,0;-5.401,-1.6546,0;-1.7306,.502,0;-2.7909,-3.144,0;-.4392,2.7591,0;3.7858,.5022,0;-2.325,-12.5551,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;6.6279,-15.6607,0;6.2921,-15.0816,0;8.771,-14.5496,0;8.7022,-15.2155,0;6.8307,-13.6933,0;7.4486,-16.0228,0;-1.1223,-15.2618,0;-.1726,-14.9487,0;-.4909,-15.5801,0;11.1922,-12.2356,0;11.3014,-13.2297,0;11.7438,-12.678,0;10.8591,-13.7813,0;9.865,-13.8905,0;10.4167,-14.3329,0;9.6466,-11.9025,0;10.6406,-11.7933,0;10.089,-11.3509,0;-2.9838,3.9982,0;-3.9838,3.9909,0;-3.4875,4.4945,0;3.6343,-13.8327,0;3.6317,-12.8327,0;7.6279,-10.6153,0;8.6219,-10.5061,0;6.3171,1.3129,0;7.3111,1.4221,0;7.4203,.4281,0;6.4263,.3189,0;8.4034,-8.518,0;7.4094,-8.6273,0;7.3002,-7.6332,0;8.2942,-7.524,0;6.6448,-1.6691,0;7.6388,-1.5599,0;7.748,-2.5539,0;6.754,-2.6632,0;8.0757,-5.536,0;7.0817,-5.6452,0;6.9725,-4.6512,0;7.9665,-4.542,0;9.3134,-13.4481,0;-4.5474,.8594,0;7.108,2.6573,0;4.8819,-12.8965,0;9.5527,-11.6613,0;9.0635,-17.1129,0;
DuplicatesCHEMBL5196329_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196329_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196329_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196329_p0.sdf