CompChem-Database: details for selected entry

CHEMBL5199458_p7 (2542422)

FormulaC50H70F3N8O10S
MW1032.21
InChIKeyQONCFSQPRCINOK-IJSDAKJCNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms142
Number_Heavy_Atoms72
Number_Rings5
Number_Bonds146
Rotat_Bonds35
Unbranched_Chain15
Chiral_Centers4
ONatoms18
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors12
Lipinski_HB_Donors5
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP5.38
logP5.3668
PSA249.25
MR267.992
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-351.68609
PM7_Total_Energy_ev-13095.88142
PM7_Electronic_Energy_ev-188843.27502
PM7_Dipole_Debye16.18364
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.237
PM7_LUMO_Energy_ev-3.305
PM7_COSMO_Area_square_ang801.85
PM7_COSMO_Volue_cubic_ang1284.81
PM7_Electron_Affinity_ev3.305
PM7_Ionization_Energy_ev11.237
PM7_Energy_Gap_ev7.932
PM7_Global_Hardness_ev3.966
PM7_Global_Softness_ev0.2521432173474534
PM7_Chemical_Potential_ev-7.271
PM7_Electronigativity_ev7.271
PM7_Back_Donation_Energy_ev-0.9915
PM7_Electrophilicity_ev6.6650833333333335
OPENEYE_Name(~{S})-4-[2-[2-[2-[2-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-2-oxo-ethoxy]ethoxy]ethoxy]ethoxy]butyl-propyl-[(2~{R})-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]ammonium
SMILESc1cc(ccc1c2nc(on2)C(F)(F)F)C(=O)NC(C)C[NH+](CCC)CCCCOCCOCCOCCOCC(=O)NC(C(=O)N3CC(CC3C(=O)NCc4ccc(cc4)c5c(ncs5)C)O)C(C)(C)C
Canonical_SMILESCCC[N@H+](C[C@H](NC(=O)c1ccc(cc1)c1noc(n1)C(F)(F)F)C)CCCCOCCOCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI1/C50H69F3N8O10S/c1-7-18-60(29-33(2)56-45(64)38-16-14-37(15-17-38)44-58-48(71-59-44)50(51,52)53)19-8-9-20-67-21-22-68-23-24-69-25-26-70-31-41(63)57-43(49(4,5)6)47(66)61-30-39(62)27-40(61)46(65)54-28-35-10-12-36(13-11-35)42-34(3)55-32-72-42/h10-17,32-33,39-40,43,62H,7-9,18-31H2,1-6H3,(H,54,65)(H,56,64)(H,57,63)/p+1/fC50H70F3N8O10S/h54,56-57,60H/q+1
InChI_3D1S/C50H69F3N8O10S/c1-7-18-60(29-33(2)56-45(64)38-16-14-37(15-17-38)44-58-48(71-59-44)50(51,52)53)19-8-9-20-67-21-22-68-23-24-69-25-26-70-31-41(63)57-43(49(4,5)6)47(66)61-30-39(62)27-40(61)46(65)54-28-35-10-12-36(13-11-35)42-34(3)55-32-72-42/h10-17,32-33,39-40,43,62H,7-9,18-31H2,1-6H3,(H,54,65)(H,56,64)(H,57,63)/p+1/t33-,39-,40+,43-/m1/s1
AuxInfo1/1/N:27,28,26,29,30,31,34,35,36,7,8,3,4,1,2,5,6,37,38,40,43,44,46,45,42,41,22,32,39,23,33,9,48,15,13,10,11,12,25,24,21,14,47,16,18,19,20,17,50,49,69,70,71,56,51,55,57,52,53,58,54,64,62,59,60,61,66,68,67,65,63,72/E:(4,5,6)(10,11)(12,13)(14,15)(16,17)(51,52,53)/F:m/E:m/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s3d4;s1d2;s5d6;s7d8;s10;d14;s11;;s12;;;;;;s19s22;s22s23;s15;;;;;;s13;s21;s27;;s35;s34;s35;;s36;;s41;;s43;;s45;s20;s28s39;s17;s29s30s31s47;d9s15;s16d17;d16;s20s23s24;s18s48;s19s32;s21s47;s37s38s39;d18;d19;d20;d21;s17s53;s25;s33s41;s40s43;s42s45;s44s46;s49;s49;s49;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s55;s56;s57;s64;s58;/rC:-11.2243,22.283,0;-10.8678,23.981,0;-1.9986,.589,0;-1.4631,2.2392,0;-10.2405,22.0765,0;-9.8841,23.7745,0;-2.9548,.8992,0;-2.4193,2.5495,0;1.3131,.9519,0;-1.2577,1.2606,0;-11.533,23.2342,0;-9.5654,22.8212,0;-3.1699,1.8811,0;-.3065,.9519,0;;-12.5116,23.4397,0;-13.9142,24.2456,0;-8.5868,22.6157,0;-4.4819,3.8838,0;-4.8179,6.4976,0;-6.2584,6.9369,0;-3.2604,4.4267,0;-3.0905,6.0398,0;-4.1732,4.8349,0;-2.591,5.1717,0;-.5889,-.8082,0;-10.6436,20.119,0;-7.0912,22.4387,0;-4.2015,9.4336,0;-3.4283,8.2495,0;-5.3856,8.6604,0;-4.1211,2.1897,0;-7.237,7.1423,0;-9.6649,19.9136,0;-8.1185,17.5453,0;-8.324,16.5667,0;-8.6863,19.7081,0;-7.9131,18.524,0;-7.5021,20.4813,0;-8.5294,15.588,0;-9.1944,7.5532,0;-10.173,7.7587,0;-8.9403,13.6307,0;-9.1458,12.652,0;-9.7621,9.716,0;-9.5567,10.6947,0;-4.6124,7.4762,0;-7.2967,21.46,0;-14.584,24.9882,0;-4.407,8.4549,0;1.0014,0,0;-12.9202,24.3541,0;-13.2534,22.7667,0;-4.0731,5.8303,0;-8.2754,21.6655,0;-3.8124,3.1409,0;-5.5911,7.6817,0;-7.7076,19.5027,0;-7.9195,23.3606,0;-5.4599,3.6755,0;-5.7682,6.1862,0;-5.9469,5.9866,0;-14.1243,23.2676,0;-1.1746,6.1994,0;-8.2157,7.3478,0;-8.7349,14.6093,0;-9.9676,8.7373,0;-9.3512,11.6733,0;-13.8414,25.658,0;-15.3265,24.3184,0;-15.2538,25.7307,0;.5007,1.5426,0;-11.5585,21.9111,0;-11.0242,24.4559,0;-1.8938,.1001,0;-1.0912,2.5734,0;-10.0862,21.6009,0;-9.5515,24.1479,0;-3.3252,.5634,0;-2.522,3.0388,0;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;-10.5409,20.6084,0;-10.7463,19.6297,0;-11.1329,20.2218,0;-6.6019,22.336,0;-7.5806,22.5414,0;-6.9885,22.928,0;-4.6909,9.5363,0;-3.7122,9.3308,0;-4.0988,9.9229,0;-3.3256,8.7388,0;-3.531,7.7601,0;-2.939,8.1467,0;-5.4884,8.171,0;-5.2829,9.1497,0;-5.875,8.7631,0;-4.5967,2.344,0;-4.2754,1.7141,0;-7.1343,7.6317,0;-7.3397,6.653,0;-9.7677,19.4243,0;-9.5622,20.4029,0;-7.6292,17.4426,0;-8.6078,17.6481,0;-8.8133,16.6694,0;-7.8346,16.464,0;-8.789,19.2188,0;-8.5835,20.1975,0;-7.4237,18.4213,0;-8.4024,18.6267,0;-7.9915,20.5841,0;-7.0128,20.3786,0;-9.0187,15.6907,0;-8.0401,15.4853,0;-9.2971,7.0639,0;-9.0916,8.0426,0;-10.6624,7.8614,0;-10.2757,7.2693,0;-8.451,13.5279,0;-9.4296,13.7334,0;-9.6351,12.7547,0;-8.6564,12.5493,0;-10.2515,9.8187,0;-9.2728,9.6133,0;-9.0673,10.5919,0;-10.046,10.7974,0;-4.1231,7.3735,0;-6.8074,21.3573,0;-8.609,21.2931,0;-3.3234,3.245,0;-5.7468,8.1568,0;-.7179,5.9958,0;-7.2183,19.4,0;
DuplicatesCHEMBL5199458_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199458_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199458_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199458_p7.sdf