CompChem-Database: details for selected entry

CHEMBL5195771_p7 (2538501)

FormulaC57H78ClFN10O4S
MW1053.82
InChIKeyAZBRWXRYNYEDKG-VNALTNHANA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms152
Number_Heavy_Atoms74
Number_Rings9
Number_Bonds160
Rotat_Bonds24
Unbranched_Chain8
Chiral_Centers4
ONatoms14
HB_Donor5
HB_Acceptor6
OpenEye_HB_Donors6
OpenEye_HB_Acceptors6
Lipinski_HB_Donors5
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP8.29
logP10.103
PSA185.22
MR315.669
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol185.45248
PM7_Total_Energy_ev-11992.17346
PM7_Electronic_Energy_ev-193715.50802
PM7_Dipole_Debye34.14063
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.808
PM7_LUMO_Energy_ev-5.663
PM7_COSMO_Area_square_ang827.21
PM7_COSMO_Volue_cubic_ang1332.82
PM7_Electron_Affinity_ev5.663
PM7_Ionization_Energy_ev11.808
PM7_Energy_Gap_ev6.145
PM7_Global_Hardness_ev3.0725
PM7_Global_Softness_ev0.32546786004882017
PM7_Chemical_Potential_ev-8.7355
PM7_Electronigativity_ev8.7355
PM7_Back_Donation_Energy_ev-0.768125
PM7_Electrophilicity_ev12.418056997558992
OPENEYE_Name(2~{S},4~{S})-1-[(2~{S})-2-[9-[4-[2-(2-aza-6-azoniaspiro[3.3]heptan-2-yl)-6-chloro-1-[(4-fluoro-3,5-dimethyl-phenyl)methyl]benzimidazol-4-yl]piperazin-1-ium-1-yl]nonanoylamino]-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)CCCCCCCC[NH+]4CCN(CC4)c5cc(cc6c5nc(n6Cc7cc(c(c(c7)C)F)C)N8CC9(C8)C[NH2+]C9)Cl)O
Canonical_SMILESO[C@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCC[NH+]1CCN(CC1)c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC2(C1)C[NH2+]C2)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C
InChI1/C57H76ClFN10O4S/c1-36-24-40(25-37(2)49(36)59)29-69-46-27-43(58)26-45(50(46)64-55(69)67-33-57(34-67)31-60-32-57)66-22-20-65(21-23-66)19-13-11-9-8-10-12-14-48(71)63-52(56(5,6)7)54(73)68-30-44(70)28-47(68)53(72)62-38(3)41-15-17-42(18-16-41)51-39(4)61-35-74-51/h15-18,24-27,35,38,44,47,52,60,70H,8-14,19-23,28-34H2,1-7H3,(H,62,72)(H,63,71)/p+2/fC57H78ClFN10O4S/h60,62-63,65H/q+2
InChI_3D1S/C57H76ClFN10O4S/c1-36-24-40(25-37(2)49(36)59)29-69-46-27-43(58)26-45(50(46)64-55(69)67-33-57(34-67)31-60-32-57)66-22-20-65(21-23-66)19-13-11-9-8-10-12-14-48(71)63-52(56(5,6)7)54(73)68-30-44(70)28-47(68)53(72)62-38(3)41-15-17-42(18-16-41)51-39(4)61-35-74-51/h15-18,24-27,35,38,44,47,52,60,70H,8-14,19-23,28-34H2,1-7H3,(H,62,72)(H,63,71)/p+2/t38-,44-,47-,52+/m0/s1
AuxInfo1/1/N:39,40,42,41,43,44,45,50,51,49,52,48,53,47,3,4,1,2,54,29,30,27,28,5,6,8,7,26,46,31,32,33,34,35,9,13,14,55,21,12,11,10,19,37,17,16,36,25,18,15,20,56,23,24,22,57,38,74,72,61,58,66,67,59,65,62,63,64,60,71,70,68,69,73/E:(1,2)(5,6,7)(15,16)(17,18)(20,21)(22,23)(24,25)(31,32)(33,34)(36,37)/F:m/E:m/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNN+NNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s1d2;s3d4;d5s6;s5;d6;;d7s15;s8d15;d13s14;s7d8;s10;d20;;;;;;;;s27;s28;;;;;;s23s26;s26s31;s32s33s34s35;s13;s14;s21;;;;;s12;s25;s47;s48;s49;s50;s51;s52;s53;s11s42;s24;s43s44s45s56;d9s21;s15d22;s16s22s46;s32s33;s17s27s28;s22s34s35;s24s31s36;s29s30s54;s23s55;s25s56;d23;d24;d25;s37;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;s52;s53;s53;s54;s54;s55;s56;s61;s66;s67;s71;s61;s65;/rC:1.8816,-12.9301,0;.4424,-13.8992,0;2.443,-13.7639,0;1.0039,-14.7329,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;-.9496,-11.1739,0;.8841,-13.002,0;2.007,-14.6695,0;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;.3255,-12.1725,0;.6712,-11.2341,0;3.2858,.5022,0;4.7124,-16.0016,0;6.6816,-13.3176,0;7.1436,-10.9685,0;6.631,-15.9083,0;1.7346,-1.996,0;-.0002,-1.995,0;1.734,-3.0011,0;-.0008,-3.0001,0;7.7592,-14.7431,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;6.164,-15.0241,0;7.6173,-15.7346,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;1.6331,-10.9608,0;3.5431,-16.9506,0;8.9771,-11.3862,0;8.8557,-12.7952,0;7.5681,-11.2648,0;3.0028,2.2678,0;6.4998,-10.2033,0;5.856,-9.4382,0;5.2122,-8.673,0;4.5683,-7.9078,0;3.9245,-7.1426,0;3.2807,-6.3775,0;2.6368,-5.6123,0;1.993,-4.8471,0;2.9845,-16.1211,0;7.4467,-12.6738,0;8.2119,-12.03,0;-.1173,-10.6167,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;6.8566,-14.3022,0;.8663,-3.5081,0;3.814,-15.5625,0;6.8029,-11.9086,0;4.7814,-16.9992,0;5.7414,-12.9769,0;8.1282,-10.7935,0;9.3661,-15.7987,0;4.2423,6.0819,0;-.6742,-12.1399,0;-.8675,1.5033,0;2.1004,-12.4805,0;-.0564,-13.9329,0;2.9417,-13.7279,0;.783,-15.1815,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;-1.419,-11.0017,0;6.7683,-16.3891,0;6.167,-16.0947,0;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;7.9308,-14.2735,0;8.2442,-14.865,0;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;5.8421,-14.6415,0;7.6517,-16.2334,0;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;1.4965,-10.4799,0;1.7697,-11.4418,0;2.1141,-10.8242,0;3.9578,-16.6713,0;3.1283,-17.2298,0;3.8223,-17.3653,0;8.6552,-11.0036,0;9.299,-11.7687,0;9.3597,-11.0642,0;9.2383,-12.4732,0;8.4732,-13.1171,0;9.1777,-13.1777,0;7.1855,-11.5867,0;7.9507,-10.9429,0;7.2462,-10.8822,0;3.4784,2.1133,0;2.5273,2.4224,0;6.8824,-9.8814,0;6.1172,-10.5252,0;6.2386,-9.1162,0;5.4734,-9.7601,0;5.5947,-8.3511,0;4.8296,-8.9949,0;4.9509,-7.5859,0;4.1857,-8.2297,0;4.3071,-6.8207,0;3.5419,-7.4646,0;3.6633,-6.0556,0;2.8981,-6.6994,0;2.2543,-5.9342,0;3.0194,-5.2904,0;1.6104,-5.1691,0;2.3756,-4.5252,0;2.5698,-16.4004,0;7.7687,-13.0564,0;7.4678,.856,0;3.7795,-15.0637,0;6.3106,-11.9961,0;9.6001,-16.2406,0;7.4678,.1489,0;.544,-3.8903,0;
DuplicatesCHEMBL5195771_p7;CHEMBL5205396_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195771_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195771_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195771_p7.sdf