CompChem-Database: details for selected entry

CHEMBL5193511_p7 (2536014)

FormulaC58H80ClFN11O4S
MW1081.85
InChIKeyKGZDQGZDFMGWIY-PZPFRXOSNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms156
Number_Heavy_Atoms76
Number_Rings10
Number_Bonds165
Rotat_Bonds21
Unbranched_Chain3
Chiral_Centers4
ONatoms15
HB_Donor6
HB_Acceptor6
OpenEye_HB_Donors7
OpenEye_HB_Acceptors6
Lipinski_HB_Donors6
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP6.59
logP9.0166
PSA189.66
MR326.136
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol432.48322
PM7_Total_Energy_ev-12318.40293
PM7_Electronic_Energy_ev-192227.92183
PM7_Dipole_Debye33.96599
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.639
PM7_LUMO_Energy_ev-6.995
PM7_COSMO_Area_square_ang946.02
PM7_COSMO_Volue_cubic_ang1362.65
PM7_Electron_Affinity_ev6.995
PM7_Ionization_Energy_ev13.639
PM7_Energy_Gap_ev6.644
PM7_Global_Hardness_ev3.322
PM7_Global_Softness_ev0.30102347983142685
PM7_Chemical_Potential_ev-10.317
PM7_Electronigativity_ev10.317
PM7_Back_Donation_Energy_ev-0.8305
PM7_Electrophilicity_ev16.020543196869355
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[4-[4-[[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]methyl]piperidin-1-ium-1-yl]butanoylamino]-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)CCC[NH+]4CCC(CC4)C[NH+]5CCN(CC5)c6cc(cc7c6nc(n7Cc8cc(c(c(c8)C)F)C)N9CC1(C9)C[NH2+]C1)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)CCC[N@@H+]1CC[C@H](CC1)C[NH+]1CCN(CC1)c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC2(C1)C[NH2+]C2
InChI1/C58H77ClFN11O4S/c1-36-23-41(24-37(2)50(36)60)29-71-47-26-44(59)25-46(51(47)65-56(71)69-33-58(34-69)31-61-32-58)68-21-19-67(20-22-68)28-40-14-17-66(18-15-40)16-8-9-49(73)64-53(57(5,6)7)55(75)70-30-45(72)27-48(70)54(74)63-38(3)42-10-12-43(13-11-42)52-39(4)62-35-76-52/h10-13,23-26,35,38,40,45,48,53,61,72H,8-9,14-22,27-34H2,1-7H3,(H,63,74)(H,64,73)/p+3/fC58H80ClFN11O4S/h61,63-64,66-67H/q+3
InChI_3D1S/C58H77ClFN11O4S/c1-36-23-41(24-37(2)50(36)60)29-71-47-26-44(59)25-46(51(47)65-56(71)69-33-58(34-69)31-61-32-58)68-21-19-67(20-22-68)28-40-14-17-66(18-15-40)16-8-9-49(73)64-53(57(5,6)7)55(75)70-30-45(72)27-48(70)54(74)63-38(3)42-10-12-43(13-11-42)52-39(4)62-35-76-52/h10-13,23-26,35,38,40,45,48,53,61,72H,8-9,14-22,27-34H2,1-7H3,(H,63,74)(H,64,73)/p+3/t38-,45+,48-,53+/m0/s1
AuxInfo1/1/N:44,45,47,46,48,49,50,54,52,3,4,1,2,26,27,55,29,30,33,34,31,32,5,6,8,7,28,53,51,35,36,37,38,39,9,13,14,56,21,41,12,11,10,19,42,17,16,40,25,18,15,20,57,23,24,22,58,43,76,74,62,59,68,69,60,67,66,63,64,65,61,73,72,70,71,75/E:(1,2)(5,6,7)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(31,32)(33,34)(36,37)/F:m/E:m/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNN+N+NNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s1d2;s3d4;d5s6;s5;d6;;d7s15;s8d15;d13s14;s7d8;s10;d20;;;;;;;;s26;s27;;;s31;s32;;;;;;s23s28;s26s27;s28s35;s36s37s38s39;s13;s14;s21;;;;;s12;s25;s41;s52;s54;s11s47;s24;s48s49s50s57;d9s21;s15d22;s16s22s51;s36s37;s17s31s32;s22s38s39;s24s35s40;s33s34s53;s29s30s55;s23s56;s25s57;d23;d24;d25;s42;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;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s57;s62;s68;s69;s73;s62;s66;s67;/rC:-8.6406,-6.6952,0;-9.8437,-5.4452,0;-9.3648,-7.3923,0;-10.5679,-6.1422,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;-6.7066,-4.3237,0;-8.8837,-5.7252,0;-10.3322,-7.1193,0;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;-8.1632,-5.0318,0;-8.3037,-4.0417,0;3.2858,.5022,0;-11.1769,-10.0141,0;-7.4885,-11.2332,0;-6.4221,-10.1698,0;-1.7309,-7.1238,0;-2.0295,-5.4147,0;-10.7536,-11.8877,0;-2.7211,-7.2969,0;-3.0197,-5.5878,0;-.0002,-1.995,0;1.7346,-1.996,0;-.0008,-3.0001,0;1.734,-3.0011,0;-9.411,-12.7978,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;-9.9633,-11.275,0;-1.3901,-6.1836,0;-10.4121,-12.8292,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;-9.1866,-3.5722,0;-12.3136,-9.0263,0;-5.1895,-13.1606,0;-6.5983,-13.2844,0;-5.3134,-11.7518,0;3.0028,2.2678,0;-5.7797,-9.4035,0;-.2619,-4.8459,0;-5.1372,-8.6371,0;-4.4948,-7.8708,0;-11.5931,-8.3328,0;-6.7221,-11.8757,0;-5.9558,-12.5181,0;-7.4031,-3.6038,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;-9.1327,-11.8325,0;.8663,-3.5081,0;-3.3705,-6.5297,0;-10.8996,-9.0534,0;-6.0797,-11.1093,0;-12.1476,-10.2544,0;-7.3153,-10.2483,0;-7.407,-9.9966,0;-10.1732,-14.5628,0;4.2423,6.0819,0;-7.1789,-5.2101,0;-.8675,1.5033,0;-8.16,-6.8332,0;-9.9631,-4.9596,0;-9.2432,-7.8773,0;-11.0479,-6.0022,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;-6.2114,-4.2541,0;-1.2384,-7.2105,0;-1.7311,-7.6238,0;-2.1994,-4.9445,0;-1.5957,-5.1662,0;-11.2034,-12.106,0;-11.0173,-11.463,0;-2.5498,-7.7667,0;-3.1535,-7.5479,0;-3.5117,-5.4983,0;-3.018,-5.0878,0;-.1701,-1.5248,0;-.4928,-2.0811,0;2.227,-2.0826,0;1.905,-1.5259,0;-.493,-2.9121,0;-.1739,-3.4692,0;1.9065,-3.4704,0;2.2263,-2.9136,0;-8.9188,-12.8856,0;-9.4473,-13.2964,0;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;-9.6421,-10.8919,0;-.9572,-6.4339,0;-10.8974,-12.9493,0;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;-8.9519,-3.1307,0;-9.4214,-4.0137,0;-9.6281,-3.3375,0;-12.6603,-8.666,0;-11.9669,-9.3865,0;-12.6738,-9.373,0;-4.8683,-12.7774,0;-5.5107,-13.5437,0;-4.8063,-13.4818,0;-6.2151,-13.6057,0;-6.9814,-12.9632,0;-6.9195,-13.6676,0;-5.6965,-11.4306,0;-4.9302,-12.073,0;-4.9921,-11.3686,0;3.4784,2.1133,0;2.5273,2.4224,0;-6.1629,-9.0822,0;-5.3965,-9.7247,0;.1203,-5.1682,0;-.6441,-4.5235,0;-5.5204,-8.3159,0;-4.7541,-8.9584,0;-4.878,-7.5496,0;-4.1116,-8.192,0;-11.9398,-7.9726,0;-7.0434,-12.2588,0;7.4678,.856,0;-10.4143,-8.9332,0;-5.5873,-11.1959,0;-10.568,-14.8696,0;7.4678,.1489,0;1.1882,-3.8907,0;-3.8026,-6.2782,0;
DuplicatesCHEMBL5193511_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193511_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193511_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193511_p7.sdf