CompChem-Database: details for selected entry

CHEMBL5196329_p7 (2539100)

FormulaC60H66F2N11O13S2
MW1251.37
InChIKeyQUEUAHUKDHOCBD-VSIZEJQGNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms154
Number_Heavy_Atoms88
Number_Rings9
Number_Bonds162
Rotat_Bonds34
Unbranched_Chain14
Chiral_Centers3
ONatoms24
HB_Donor5
HB_Acceptor11
OpenEye_HB_Donors6
OpenEye_HB_Acceptors15
Lipinski_HB_Donors6
Lipinski_HB_Acceptors24
Lipinski_Violations4
XLogP30
XLogP5.84
logP8.7167
PSA341.68
MR322.282
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-273.65359
PM7_Total_Energy_ev-15422.95635
PM7_Electronic_Energy_ev-260016.07125
PM7_Dipole_Debye20.32412
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.622
PM7_LUMO_Energy_ev-3.772
PM7_COSMO_Area_square_ang838.15
PM7_COSMO_Volue_cubic_ang1485.57
PM7_Electron_Affinity_ev3.772
PM7_Ionization_Energy_ev10.622
PM7_Energy_Gap_ev6.85
PM7_Global_Hardness_ev3.425
PM7_Global_Softness_ev0.291970802919708
PM7_Chemical_Potential_ev-7.197
PM7_Electronigativity_ev7.197
PM7_Back_Donation_Energy_ev-0.85625
PM7_Electrophilicity_ev7.5615779562043794
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-1-ium-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)c3c[nH+]c4n3cc(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(c[nH]2)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)/p+1/fC60H66F2N11O13S2/h63-65,68H/q+1
InChI_3D1S/C60H66F2N11O13S2/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/h6-17,26-27,30-32,35,42,47,53,64,71,74H,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:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s62;/rC:1.4051,-6.0003,0;2.0713,-6.7462,0;1.7125,-5.0487,0;27.135,-4.6879,0;27.846,-3.1053,0;3.0547,-6.5384,0;26.2181,-4.276,0;26.929,-2.6934,0;-5.1927,-5.7821,0;-4.3243,-5.2758,0;-.8654,-2.507,0;-4.3187,-7.281,0;-1.7373,-1.0069,0;3.2858,-.5036,0;30.4666,-4.6855,0;27.9443,-4.1004,0;2.696,-4.8409,0;-.8653,-1.507,0;3.3721,-5.5847,0;26.1105,-3.2767,0;-1.7285,-3.012,0;-5.1854,-6.7821,0;-3.4503,-6.7746,0;-3.4487,-5.7695,0;2.6938,-1.3184,0;28.8565,-4.5102,0;29.0582,-5.4897,0;-2.6005,-2.5119,0;3.0034,-3.8893,0;3.0028,-2.2695,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;4.3505,-5.3779,0;23.4751,-3.0422,0;20.1562,-2.7861,0;18.7163,-3.2273,0;22.3834,-1.4619,0;20.7982,-1.1185,0;21.8788,-2.3252,0;21.7152,-.7158,0;28.3854,-6.2295,0;20.7764,-5.7213,0;21.548,-4.5362,0;19.5913,-4.9497,0;-4.3325,-2.522,0;25.1983,-2.8669,0;17.7379,-3.4341,0;5.9971,-5.9151,0;6.9755,-5.7083,0;15.7811,-3.8476,0;14.8027,-4.0543,0;8.9323,-5.2948,0;9.9107,-5.0881,0;12.8459,-4.4678,0;11.8675,-4.6746,0;20.3629,-3.7645,0;20.5697,-4.7429,0;-2.6093,-1.5068,0;2.6938,.311,0;30.0537,-5.598,0;3.955,-3.5771,0;3.9547,-2.5756,0;1.736,-1.0071,0;20.9001,-2.1179,0;-1.721,-4.762,0;5.0187,-6.1218,0;24.2861,-2.4571,0;19.3845,-3.9713,0;4.6606,-4.4272,0;23.5763,-4.0371,0;19.2055,-2.476,0;19.0264,-2.2766,0;-2.0811,-6.1296,0;-3.0886,-4.4019,0;2.4123,-3.077,0;20.8468,.8035,0;-3.4636,-3.0169,0;16.7595,-3.6408,0;7.9539,-5.5016,0;13.8243,-4.2611,0;10.8891,-4.8813,0;-6.0493,-7.2859,0;-2.5836,-7.2734,0;29.7229,-4.0103,0;-2.5849,-5.2657,0;.9159,-6.1037,0;1.9155,-7.2213,0;1.3779,-4.6772,0;27.1864,-5.1853,0;28.2519,-2.8133,0;3.3878,-6.9113,0;25.8135,-4.5698,0;26.8799,-2.1958,0;-5.6271,-5.5346,0;-4.3279,-4.7758,0;-.4316,-2.7558,0;-4.3173,-7.7809,0;-1.7372,-.5069,0;3.7858,-.5036,0;30.9562,-4.584,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;22.7192,-1.0915,0;22.7865,-1.7576,0;20.3087,-1.2206,0;20.6458,-.6423,0;21.7236,-2.8005,0;22.1208,-.4233,0;28.7552,-6.5659,0;28.0155,-5.893,0;28.0489,-6.5993,0;20.2872,-5.8247,0;21.2656,-5.6179,0;20.8798,-6.2105,0;21.6514,-5.0254,0;21.4447,-4.047,0;22.0372,-4.4328,0;19.4879,-4.4605,0;19.6946,-5.4389,0;19.1021,-5.053,0;-4.085,-2.0875,0;-4.58,-2.9564,0;-4.767,-2.2745,0;24.9934,-3.323,0;25.4031,-2.4108,0;17.6345,-2.9449,0;17.8412,-3.9233,0;5.8938,-5.4259,0;6.1005,-6.4043,0;7.0789,-6.1975,0;6.8722,-5.2191,0;15.8845,-4.3368,0;15.6777,-3.3584,0;14.6993,-3.5651,0;14.9061,-4.5435,0;8.8289,-4.8056,0;9.0357,-5.784,0;10.0141,-5.5773,0;9.8073,-4.5989,0;12.9493,-4.957,0;12.7425,-3.9786,0;11.7641,-4.1854,0;11.9709,-5.1638,0;20.8521,-3.6611,0;-1.2869,-5.0102,0;4.8637,-6.5972,0;24.2355,-1.9597,0;19.2294,-4.4466,0;21.0987,1.2355,0;2.8483,.7865,0;
DuplicatesCHEMBL5196329_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196329_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196329_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196329_p7.sdf