CompChem-Database: details for selected entry

CHEMBL5191027_p0 (2533300)

FormulaC56H73FN6O9S
MW1025.29
InChIKeyAAWGAGSAHSPEKD-VAHOLREHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms73
Number_Rings7
Number_Bonds152
Rotat_Bonds31
Unbranched_Chain16
Chiral_Centers4
ONatoms15
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors11
Lipinski_HB_Donors4
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP6.81
logP8.8748
PSA210.94
MR285.978
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-323.45928
PM7_Total_Energy_ev-12279.81919
PM7_Electronic_Energy_ev-181489.15944
PM7_Dipole_Debye9.01332
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.48
PM7_LUMO_Energy_ev-1.159
PM7_COSMO_Area_square_ang867.5
PM7_COSMO_Volue_cubic_ang1315.93
PM7_Electron_Affinity_ev1.159
PM7_Ionization_Energy_ev8.48
PM7_Energy_Gap_ev7.321
PM7_Global_Hardness_ev3.6605
PM7_Global_Softness_ev0.2731867231252561
PM7_Chemical_Potential_ev-4.8195
PM7_Electronigativity_ev4.8195
PM7_Back_Donation_Energy_ev-0.915125
PM7_Electrophilicity_ev3.1727332673132085
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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)NCCOCCOCCOCCOCCOc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)O
Canonical_SMILESO[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NCCOCCOCCOCCOCCOc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI1/C56H73FN6O9S/c1-37(40-10-12-41(13-11-40)47-20-21-58-49-19-14-43(57)32-48(47)49)53(65)62-44-15-17-46(18-16-44)72-31-30-71-29-28-70-27-26-69-25-24-68-23-22-59-52(56(3,4)5)55(67)63-35-45(64)33-50(63)54(66)60-34-39-6-8-42(9-7-39)51-38(2)61-36-73-51/h6-9,14-21,32,36-37,40-41,45,50,52,59,64H,10-13,22-31,33-35H2,1-5H3,(H,60,66)(H,62,65)/f/h60,62H
InChI_3D1S/C56H73FN6O9S/c1-37(40-10-12-41(13-11-40)47-20-21-58-49-19-14-43(57)32-48(47)49)53(65)62-44-15-17-46(18-16-44)72-31-30-71-29-28-70-27-26-69-25-24-68-23-22-59-52(56(3,4)5)55(67)63-35-45(64)33-50(63)54(66)60-34-39-6-8-42(9-7-39)51-38(2)61-36-73-51/h6-9,14-21,32,36-37,40-41,45,50,52,59,64H,10-13,22-31,33-35H2,1-5H3,(H,60,66)(H,62,65)/t37-,40-,41+,45-,50+,52-/m1/s1
AuxInfo1/1/N:39,38,40,41,42,3,4,1,2,30,31,28,29,10,6,7,8,9,5,11,13,44,45,48,49,52,53,51,50,47,46,12,32,43,33,14,55,24,18,36,34,16,22,20,37,21,17,15,19,35,23,54,27,25,26,56,72,57,62,61,58,60,59,66,65,63,64,68,70,71,69,67,73/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d6;s7;d5;;;d11;;s12;s1d2;s11d15;s3d4;s5s15;s6d7;s8d9;s10d12;s16;d23;;;;;;s28;s29;;;s17s28s29;s25s32;s30s31;s32s33;s24;;;;;s18;;s44;;s46;;s48;;s50;;s52;s26;s27s36s39;s40s41s42s54;s13d19;d14s24;s26s33s35;s20s27;s25s43;s44s54;d25;d26;d27;s37;s21s46;s45s48;s47s50;s49s52;s51s53;s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s60;s61;s62;s66;/rC:10.0107,-15.1261,0;8.976,-16.5188,0;10.8176,-15.7256,0;9.7829,-17.1183,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;7.8492,-7.3212,0;7.864,-5.5863,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;6.7566,-14.412,0;1.7371,0,0;9.094,-15.5258,0;2.6039,-.5053,0;10.7078,-16.7247,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;;8.2913,-14.9294,0;8.305,-13.9295,0;12.1981,-18.9108,0;15.3843,-19.8747,0;4.8614,-5.5622,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;12.9244,-20.689,0;14.3987,-21.3652,0;2.5941,-2.2553,0;13.6029,-19.9544,0;3.8763,-3.8038,0;13.4165,-21.5613,0;9.1212,-13.3517,0;3.8529,-6.5537,0;17.9696,-21.3967,0;16.6005,-21.7511,0;17.6152,-20.0277,0;11.5105,-17.3211,0;16.2608,-18.6501,0;15.7682,-17.7798,0;9.8568,-7.3368,0;10.3495,-8.2071,0;14.783,-16.0393,0;14.2904,-15.1691,0;11.3347,-9.9476,0;11.8273,-10.8178,0;13.3051,-13.4286,0;12.8125,-12.5583,0;16.2461,-20.382,0;3.8614,-5.5537,0;17.1078,-20.8894,0;2.6125,1.5125,0;7.356,-13.6096,0;14.5141,-20.3673,0;5.354,-6.4324,0;12.3132,-17.9174,0;16.7534,-19.5203,0;11.2803,-19.3078,0;15.3928,-18.8747,0;5.3687,-4.7005,0;13.9378,-23.2318,0;9.3642,-6.4666,0;15.2756,-16.9096,0;10.8421,-9.0773,0;13.7977,-14.2988,0;12.3199,-11.6881,0;-.8653,-.5013,0;7.3377,-15.2313,0;10.0675,-14.6294,0;8.5168,-16.7167,0;11.2759,-15.5257,0;9.7239,-17.6148,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;8.0942,-7.7571,0;8.1164,-5.1547,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;6.2566,-14.4058,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;12.5168,-20.9784,0;12.5943,-20.3135,0;14.8986,-21.3708,0;14.4451,-21.8631,0;2.1024,-2.1648,0;13.8566,-19.5236,0;4.3683,-3.8928,0;12.9575,-21.7597,0;8.8323,-12.9436,0;9.4101,-13.7599,0;9.5293,-13.0629,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;18.2232,-20.9659,0;17.7159,-21.8276,0;18.4004,-21.6504,0;17.0313,-22.0048,0;16.1696,-21.4975,0;16.3468,-22.182,0;17.1843,-19.774,0;18.046,-20.2813,0;17.8688,-19.5968,0;11.2123,-17.7224,0;11.8087,-16.9197,0;15.8257,-18.8964,0;16.6959,-18.4038,0;16.2033,-17.5335,0;15.3331,-18.0261,0;10.292,-7.0905,0;9.4217,-7.5831,0;9.9143,-8.4534,0;10.7846,-7.9608,0;14.3478,-16.2856,0;15.2181,-15.793,0;14.7255,-14.9228,0;13.8552,-15.4154,0;11.7698,-9.7013,0;10.8996,-10.1939,0;11.3922,-11.0641,0;12.2624,-10.5715,0;12.87,-13.6749,0;13.7403,-13.1823,0;13.2476,-12.312,0;12.3774,-12.8046,0;15.9924,-20.8129,0;3.3614,-5.5494,0;5.1003,-6.8633,0;12.7721,-17.7189,0;17.2534,-19.5246,0;13.599,-23.5995,0;
DuplicatesCHEMBL5191027_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191027_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191027_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191027_p0.sdf