CompChem-Database: details for selected entry

CHEMBL5199735 (2542730)

FormulaC58H61N5O9S2
MW1036.27
InChIKeyVXEYUCNJDJXFGM-UXKGOPNDNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms74
Number_Rings8
Number_Bonds142
Rotat_Bonds27
Unbranched_Chain5
Chiral_Centers4
ONatoms14
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors14
Lipinski_Violations4
XLogP30
XLogP8.02
logP10.6447
PSA263.97
MR294.046
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-270.44883
PM7_Total_Energy_ev-11890.62973
PM7_Electronic_Energy_ev-175087.58183
PM7_Dipole_Debye7.84556
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.847
PM7_LUMO_Energy_ev-1.168
PM7_COSMO_Area_square_ang828.09
PM7_COSMO_Volue_cubic_ang1273.07
PM7_Electron_Affinity_ev1.168
PM7_Ionization_Energy_ev8.847
PM7_Energy_Gap_ev7.679
PM7_Global_Hardness_ev3.8395
PM7_Global_Softness_ev0.2604505795025394
PM7_Chemical_Potential_ev-5.0075
PM7_Electronigativity_ev5.0075
PM7_Back_Donation_Energy_ev-0.959875
PM7_Electrophilicity_ev3.2654064656856363
OPENEYE_Name(2~{S},4~{R})-4-hydroxy-1-[(2~{S})-2-[5-[4-[2-[[4-[6-hydroxy-2-(4-hydroxyphenyl)benzothiophene-3-carbonyl]benzoyl]amino]ethyl]phenoxy]pentanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESc1cc(cc2c1c(c(s2)c3ccc(cc3)O)C(=O)c4ccc(cc4)C(=O)NCCc5ccc(cc5)OCCCCC(=O)NC(C(=O)N6CC(CC6C(=O)NC(c7ccc(cc7)c8c(ncs8)C)C)O)C(C)(C)C)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCOc1ccc(cc1)CCNC(=O)c1ccc(cc1)C(=O)c1c(sc2c1ccc(c2)O)c1ccc(cc1)O)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C
InChI1/C58H61N5O9S2/c1-34(37-11-15-39(16-12-37)52-35(2)60-33-73-52)61-56(70)47-30-44(66)32-63(47)57(71)54(58(3,4)5)62-49(67)8-6-7-29-72-45-24-9-36(10-25-45)27-28-59-55(69)41-17-13-38(14-18-41)51(68)50-46-26-23-43(65)31-48(46)74-53(50)40-19-21-42(64)22-20-40/h9-26,31,33-34,44,47,54,64-66H,6-8,27-30,32H2,1-5H3,(H,59,69)(H,61,70)(H,62,67)/f/h59,61-62H
InChI_3D1S/C58H61N5O9S2/c1-34(37-11-15-39(16-12-37)52-35(2)60-33-73-52)61-56(70)47-30-44(66)32-63(47)57(71)54(58(3,4)5)62-49(67)8-6-7-29-72-45-24-9-36(10-25-45)27-28-59-55(69)41-17-13-38(14-18-41)51(68)50-46-26-23-43(65)31-48(46)74-53(50)40-19-21-42(64)22-20-40/h9-26,31,33-34,44,47,54,64-66H,6-8,27-30,32H2,1-5H3,(H,59,69)(H,61,70)(H,62,67)/t34-,44+,47-,54+/m0/s1
AuxInfo1/1/N:46,45,47,48,49,52,53,51,12,13,10,11,6,7,2,3,8,9,4,5,15,16,14,17,18,1,50,54,55,41,19,42,20,56,35,27,28,24,22,23,25,29,31,44,30,21,43,32,40,26,36,34,33,57,37,38,39,58,61,59,62,63,60,69,70,71,68,64,65,66,67,72,73,74/E:(3,4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d6;s7;d2;s3;;;d1;d4;s5;d12;s13;;;s1;s2d3;s4d5;s6d7;s8d9;s21;s12d13;s10d11;s15d16;s17d18;s14d19;s19d21;s23d26;s22;d34;s24s26;s25;;;;;;s38s41;s41s42;s35;;;;;s27;s40;s51;s52;s50;s53;s28s46;s39;s47s48s49s57;d20s35;s39s42s43;s37s54;s38s56;s40s57;d36;d37;d38;d39;d40;s29;s31;s44;s30s55;s20s34;s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s41;s41;s42;s42;s43;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s57;s61;s62;s63;s69;s70;s71;/rC:8.4869,-1.4234,0;-1.4631,2.2392,0;-1.9986,.589,0;8.1578,-5.7488,0;6.653,-4.8853,0;4.7354,-1.5867,0;6.3841,-1.0464,0;4.4223,-.6315,0;6.0711,-.0912,0;-2.4193,2.5495,0;-2.9548,.8992,0;1.885,4.3303,0;3.5337,4.8705,0;9.3507,-.9184,0;7.6575,-6.6207,0;6.1526,-5.7571,0;1.572,5.2855,0;3.2207,5.8258,0;10.2315,-2.4247,0;1.3131,.9519,0;8.4855,-2.4234,0;-1.2577,1.2606,0;7.653,-4.8855,0;5.7146,-1.7894,0;5.0886,.1211,0;7.7387,-3.0992,0;2.8643,4.1276,0;-3.1699,1.8811,0;6.6524,-6.6292,0;2.2382,6.0381,0;10.223,-1.4191,0;9.3589,-2.9247,0;8.1507,-4.0182,0;-.3065,.9519,0;;6.0261,-2.7396,0;4.7772,1.0714,0;-4.4819,3.8838,0;-4.8179,6.4976,0;-2.9665,8.0156,0;-3.2604,4.4267,0;-3.0905,6.0398,0;-4.1732,4.8349,0;-2.591,5.1717,0;-.5889,-.8082,0;-5.0723,2.4984,0;-6.5698,7.8871,0;-5.3856,8.6604,0;-5.7965,6.703,0;3.1757,3.1774,0;-1.9878,7.8102,0;-1.0092,7.6047,0;-.0305,7.3993,0;3.4871,2.2271,0;.9482,7.1938,0;-4.1211,2.1897,0;-4.6124,7.4762,0;-5.5911,7.6817,0;1.0014,0,0;-4.0731,5.8303,0;3.7985,1.2768,0;-3.8124,3.1409,0;-3.6338,7.2708,0;5.3588,-3.4845,0;5.4444,1.8162,0;-5.4599,3.6755,0;-5.7682,6.1862,0;-3.2779,8.9659,0;6.1546,-7.4966,0;11.0863,-.9143,0;-1.7816,5.7589,0;1.9268,6.9884,0;.5007,1.5426,0;9.1519,-3.9103,0;8.0533,-1.1743,0;-1.0912,2.5734,0;-1.8938,.1001,0;8.6578,-5.7468,0;6.4024,-4.4525,0;4.4023,-1.9596,0;6.8733,-1.1499,0;3.9327,-.5302,0;6.4058,.2802,0;-2.522,3.0388,0;-3.3252,.5634,0;1.5519,3.9574,0;4.0229,4.7671,0;9.3487,-.4184,0;7.9099,-7.0523,0;5.6526,-5.7569,0;1.0823,5.3868,0;3.5554,6.1972,0;10.6652,-2.6736,0;1.7888,1.1058,0;-2.8559,4.1329,0;-3.5107,3.9939,0;-3.245,6.5153,0;-2.6336,6.2428,0;-4.6625,4.9377,0;-2.2564,4.8002,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-4.9179,2.9739,0;-5.2266,2.0228,0;-5.5479,2.6527,0;-6.6725,7.3978,0;-6.467,8.3765,0;-7.0591,7.9899,0;-5.875,8.7631,0;-4.8963,8.5576,0;-5.2829,9.1497,0;-5.3072,6.6003,0;-6.2859,6.8057,0;-5.8993,6.2137,0;3.6508,3.3331,0;2.7006,3.0217,0;-1.8851,8.2995,0;-2.0906,7.3208,0;-.9064,8.094,0;-1.1119,7.1154,0;.0722,7.8886,0;-.1332,6.9099,0;3.9623,2.3828,0;3.012,2.0714,0;1.0509,7.6831,0;.8454,6.7045,0;-4.2754,1.7141,0;-4.5097,7.9656,0;3.4649,.9044,0;-3.3234,3.245,0;-3.4781,6.7956,0;6.4058,-7.9289,0;11.0835,-.4143,0;-1.325,5.5553,0;
DuplicatesCHEMBL5199735
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199735.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199735.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199735.sdf