CompChem-Database: details for selected entry

CHEMBL5199463_p0 (2542429)

FormulaC54H70ClFN10O6S
MW1041.72
InChIKeyOEOJRBFVJBZNNH-ZXUZYZMCNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms73
Number_Rings9
Number_Bonds151
Rotat_Bonds23
Unbranched_Chain7
Chiral_Centers4
ONatoms16
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors10
Lipinski_HB_Donors4
Lipinski_HB_Acceptors16
Lipinski_Violations2
XLogP30
XLogP4.95
logP6.9771
PSA197.9
MR301.493
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-132.78518
PM7_Total_Energy_ev-12117.5914
PM7_Electronic_Energy_ev-188785.10516
PM7_Dipole_Debye1.97349
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.641
PM7_LUMO_Energy_ev-0.828
PM7_COSMO_Area_square_ang828.49
PM7_COSMO_Volue_cubic_ang1300.1
PM7_Electron_Affinity_ev0.828
PM7_Ionization_Energy_ev7.641
PM7_Energy_Gap_ev6.813
PM7_Global_Hardness_ev3.4065
PM7_Global_Softness_ev0.2935564362248642
PM7_Chemical_Potential_ev-4.2345
PM7_Electronigativity_ev4.2345
PM7_Back_Donation_Energy_ev-0.851625
PM7_Electrophilicity_ev2.631878797886394
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[2-[4-[6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethyl-phenyl)methyl]benzimidazol-4-yl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCN4CCN(CC4)c5cc(cc6c5nc(n6Cc7cc(c(c(c7)C)F)C)N8CC9(C8)CNC9)Cl)O
Canonical_SMILESO[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCN1CCN(CC1)c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC2(C1)CNC2
InChI1/C54H70ClFN10O6S/c1-33-20-37(21-34(2)46(33)56)25-66-43-23-40(55)22-42(47(43)61-52(66)64-30-54(31-64)28-57-29-54)63-14-12-62(13-15-63)16-17-71-18-19-72-27-45(68)60-49(53(5,6)7)51(70)65-26-41(67)24-44(65)50(69)59-35(3)38-8-10-39(11-9-38)48-36(4)58-32-73-48/h8-11,20-23,32,35,41,44,49,57,67H,12-19,24-31H2,1-7H3,(H,59,69)(H,60,68)/f/h59-60H
InChI_3D1S/C54H70ClFN10O6S/c1-33-20-37(21-34(2)46(33)56)25-66-43-23-40(55)22-42(47(43)61-52(66)64-30-54(31-64)28-57-29-54)63-14-12-62(13-15-63)16-17-71-18-19-72-27-45(68)60-49(53(5,6)7)51(70)65-26-41(67)24-44(65)50(69)59-35(3)38-8-10-39(11-9-38)48-36(4)58-32-73-48/h8-11,20-23,32,35,41,44,49,57,67H,12-19,24-31H2,1-7H3,(H,59,69)(H,60,68)/t35-,41+,44-,49+/m0/s1
AuxInfo1/1/N:39,40,42,41,43,44,45,3,4,1,2,29,30,27,28,48,49,51,50,5,6,8,7,26,46,31,47,32,33,34,35,9,13,14,52,21,12,11,10,19,37,17,16,36,25,18,15,20,53,23,24,22,54,38,73,71,58,55,63,64,56,62,59,60,61,57,68,67,65,66,70,69,72/E:(1,2)(5,6,7)(8,9)(10,11)(12,13)(14,15)(20,21)(28,29)(30,31)(33,34)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s1d2;s3d4;d5s6;s5;d6;;d7s15;s8d15;d13s14;s7d8;s10;d20;;;;;;;;s27;s28;;;;;;s23s26;s26s31;s32s33s34s35;s13;s14;s21;;;;;s12;s25;;s48;;s50;s11s42;s24;s43s44s45s53;d9s21;s15d22;s16s22s46;s32s33;s17s27s28;s22s34s35;s24s31s36;s29s30s48;s23s52;s25s53;d23;d24;d25;s37;s47s50;s49s51;s18;s9s20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s53;s58;s63;s64;s68;/rC:5.486,-10.4495,0;7.2112,-10.2654,0;5.5926,-11.449,0;7.3178,-11.2649,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;5.5292,-7.3896,0;6.2958,-9.8627,0;6.5091,-11.8618,0;3.3119,3.2189,0;4.6013,4.3799,0;2.9513,4.9161,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;3.9332,5.1309,0;0,1.0058,0;6.1897,-8.8684,0;6.9339,-8.2003,0;3.2858,.5022,0;5.2155,-13.8764,0;2.727,-13.0092,0;.8618,-11.5081,0;4.4325,-14.9598,0;1.7346,-1.996,0;-.0002,-1.995,0;1.734,-3.0011,0;-.0008,-3.0001,0;2.8191,-14.7937,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;4.2211,-13.9825,0;3.5657,-15.4614,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;7.912,-8.4084,0;7.6095,-12.7501,0;-.273,-13.0075,0;.7264,-14.008,0;.7275,-12.008,0;3.0028,2.2678,0;.8624,-10.5081,0;.8657,-4.5081,0;.8652,-5.5081,0;.8635,-8.5081,0;.864,-7.5081,0;6.6151,-12.8561,0;1.727,-13.0086,0;.727,-13.008,0;6.5255,-7.286,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;3.2265,-13.8755,0;.8663,-3.5081,0;5.6208,-12.9622,0;1.7275,-12.0086,0;5.8045,-14.6845,0;3.2275,-12.1434,0;-.0045,-12.0076,0;2.2682,-16.6357,0;.8629,-9.5081,0;.8646,-6.5081,0;4.2423,6.0819,0;5.3212,-8.3722,0;-.8675,1.5033,0;5.0292,-10.2461,0;7.6148,-9.9703,0;5.1877,-11.7423,0;7.7755,-11.4662,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;5.1947,-7.018,0;4.6367,-15.4162,0;4.9076,-14.804,0;1.905,-1.5259,0;2.227,-2.0826,0;-.4928,-2.0811,0;-.1701,-1.5248,0;2.2263,-2.9136,0;1.9065,-3.4704,0;-.1739,-3.4692,0;-.493,-2.9121,0;2.3856,-14.5446,0;2.5263,-15.1991,0;6.0534,1.5631,0;6.7605,1.5631,0;6.7608,-.5582,0;6.0537,-.5583,0;4.6392,1.5629,0;5.3463,1.5629,0;5.3466,-.5584,0;4.6395,-.5584,0;4.2214,-13.4825,0;3.8603,-15.8654,0;5.6826,4.0955,0;5.4776,5.0743,0;6.0695,4.6874,0;2.6506,5.993,0;1.9094,5.3217,0;1.9443,6.0279,0;8.016,-7.9193,0;7.8079,-8.8974,0;8.401,-8.5124,0;7.6625,-13.2472,0;7.5565,-12.2529,0;8.1067,-12.697,0;-.2727,-12.5075,0;-.2733,-13.5075,0;-.773,-13.0072,0;.2264,-14.0077,0;1.2264,-14.0083,0;.7261,-14.508,0;1.2275,-12.0083,0;.2275,-12.0077,0;.7278,-11.508,0;3.4784,2.1133,0;2.5273,2.4224,0;.3624,-10.5078,0;1.3624,-10.5084,0;.3657,-4.5078,0;1.3657,-4.5084,0;.3652,-5.5078,0;1.3652,-5.5084,0;.3635,-8.5078,0;1.3635,-8.5084,0;1.364,-7.5084,0;.364,-7.5078,0;6.6682,-13.3533,0;1.7267,-13.5086,0;7.6142,.5025,0;5.3263,-12.5582,0;2.1607,-11.7588,0;2.3734,-17.1245,0;
DuplicatesCHEMBL5199463_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199463_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199463_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199463_p0.sdf