CompChem-Database: details for selected entry

CHEMBL5198522_p7 (2541444)

FormulaC56H76ClFN10O4S
MW1039.79
InChIKeyBQACEOFNSGFSPA-OCNMCBSHNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms149
Number_Heavy_Atoms73
Number_Rings9
Number_Bonds157
Rotat_Bonds23
Unbranched_Chain7
Chiral_Centers4
ONatoms14
HB_Donor5
HB_Acceptor6
OpenEye_HB_Donors6
OpenEye_HB_Acceptors6
Lipinski_HB_Donors5
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP7.79
logP9.7129
PSA185.22
MR310.862
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol197.21301
PM7_Total_Energy_ev-11841.82744
PM7_Electronic_Energy_ev-193881.26273
PM7_Dipole_Debye25.83746
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.171
PM7_LUMO_Energy_ev-4.962
PM7_COSMO_Area_square_ang809.05
PM7_COSMO_Volue_cubic_ang1318.82
PM7_Electron_Affinity_ev4.962
PM7_Ionization_Energy_ev12.171
PM7_Energy_Gap_ev7.209
PM7_Global_Hardness_ev3.6045
PM7_Global_Softness_ev0.27743098904147595
PM7_Chemical_Potential_ev-8.5665
PM7_Electronigativity_ev8.5665
PM7_Back_Donation_Energy_ev-0.901125
PM7_Electrophilicity_ev10.179625780274657
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[8-[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]octanoylamino]-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)CCCCCCC[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)CCCCCCC[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/C56H74ClFN10O4S/c1-35-23-39(24-36(2)48(35)58)28-68-45-26-42(57)25-44(49(45)63-54(68)66-32-56(33-66)30-59-31-56)65-21-19-64(20-22-65)18-12-10-8-9-11-13-47(70)62-51(55(5,6)7)53(72)67-29-43(69)27-46(67)52(71)61-37(3)40-14-16-41(17-15-40)50-38(4)60-34-73-50/h14-17,23-26,34,37,43,46,51,59,69H,8-13,18-22,27-33H2,1-7H3,(H,61,71)(H,62,70)/p+2/fC56H76ClFN10O4S/h59,61-62,64H/q+2
InChI_3D1S/C56H74ClFN10O4S/c1-35-23-39(24-36(2)48(35)58)28-68-45-26-42(57)25-44(49(45)63-54(68)66-32-56(33-66)30-59-31-56)65-21-19-64(20-22-65)18-12-10-8-9-11-13-47(70)62-51(55(5,6)7)53(72)67-29-43(69)27-46(67)52(71)61-37(3)40-14-16-41(17-15-40)50-38(4)60-34-73-50/h14-17,23-26,34,37,43,46,51,59,69H,8-13,18-22,27-33H2,1-7H3,(H,61,71)(H,62,70)/p+2/t37-,43+,46-,51+/m0/s1
AuxInfo1/1/N:39,40,42,41,43,44,45,50,49,51,48,52,47,3,4,1,2,53,29,30,27,28,5,6,8,7,26,46,31,32,33,34,35,9,13,14,54,21,12,11,10,19,37,17,16,36,25,18,15,20,55,23,24,22,56,38,73,71,60,57,65,66,58,64,61,62,63,59,70,69,67,68,72/E:(1,2)(5,6,7)(14,15)(16,17)(19,20)(21,22)(23,24)(30,31)(32,33)(35,36)/F:m/E:m/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNN+NNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s11s42;s24;s43s44s45s55;d9s21;s15d22;s16s22s46;s32s33;s17s27s28;s22s34s35;s24s31s36;s29s30s53;s23s54;s25s55;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;s55;s60;s65;s66;s70;s60;s64;/rC:-10.1615,-13.3977,0;-11.5995,-12.427,0;-9.5991,-12.5646,0;-11.0371,-11.5939,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;-12.9946,-15.1507,0;-11.1588,-13.3247,0;-10.034,-11.6584,0;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;-11.7183,-14.1536,0;-11.3738,-15.0924,0;3.2858,.5022,0;-8.9335,-8.4802,0;-6.2473,-6.5141,0;-5.0143,-7.3787,0;-8.838,-6.5617,0;-.0002,-1.995,0;1.7346,-1.996,0;-.0008,-3.0001,0;1.734,-3.0011,0;-7.6715,-5.4348,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;-7.9543,-7.0297,0;-8.6632,-5.5756,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;-10.4121,-15.3667,0;-8.2261,-10.7675,0;-4.3132,-4.2207,0;-5.7223,-4.3405,0;-4.1935,-5.6299,0;3.0028,2.2678,0;-4.2498,-8.0234,0;-3.4854,-8.6681,0;-2.8407,-7.9036,0;-2.196,-7.1392,0;-1.5513,-6.3748,0;-.9066,-5.6103,0;-.2619,-4.8459,0;-9.0549,-10.208,0;-5.6026,-5.7496,0;-4.9579,-4.9852,0;-12.1629,-15.7089,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;-7.2317,-6.338,0;.8663,-3.5081,0;-8.4954,-9.3791,0;-4.8382,-6.3943,0;-9.931,-8.4101,0;-5.9076,-7.4546,0;-5.9548,-7.7184,0;-8.7254,-3.8267,0;4.2423,6.0819,0;-12.7181,-14.1851,0;-.8675,1.5033,0;-9.9431,-13.8475,0;-12.0983,-12.3927,0;-9.1004,-12.6011,0;-11.2574,-11.145,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;-13.4642,-15.3224,0;-9.3186,-6.4239,0;-9.0249,-7.0255,0;-.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;-7.2017,-5.2637,0;-7.7929,-4.9497,0;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;-7.5721,-7.352,0;-9.1619,-5.5407,0;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;-10.5493,-15.8475,0;-10.275,-14.8859,0;-9.9313,-15.5039,0;-7.9463,-10.353,0;-8.5058,-11.1819,0;-7.8116,-11.0472,0;-3.931,-4.5431,0;-4.6954,-3.8984,0;-3.9909,-3.8385,0;-5.4,-3.9583,0;-6.0447,-4.7227,0;-6.1046,-4.0181,0;-4.5158,-6.0121,0;-3.8711,-5.2477,0;-3.8112,-5.9522,0;3.4784,2.1133,0;2.5273,2.4224,0;-4.5722,-8.4056,0;-3.9275,-7.6412,0;-3.1032,-8.9904,0;-3.8077,-9.0503,0;-2.4585,-8.226,0;-3.2229,-7.5813,0;-1.8138,-7.4615,0;-2.5782,-6.8168,0;-1.9335,-6.0524,0;-1.1691,-6.6971,0;-.5244,-5.9327,0;-1.2888,-5.288,0;.1203,-5.1682,0;-.6441,-4.5235,0;-9.4693,-9.9282,0;-5.9848,-5.4273,0;7.4678,.856,0;-7.9966,-9.4142,0;-4.3679,-6.2245,0;-9.167,-3.5923,0;7.4678,.1489,0;1.1882,-3.8907,0;
DuplicatesCHEMBL5198522_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198522_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198522_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198522_p7.sdf