CompChem-Database: details for selected entry

CHEMBL5187756_p0 (2529693)

FormulaC56H71Cl2N7O11S
MW1121.18
InChIKeyBWKMAVVUNCRRQL-CZEFLBJVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms77
Number_Rings7
Number_Bonds154
Rotat_Bonds36
Unbranched_Chain18
Chiral_Centers3
ONatoms18
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors4
OpenEye_HB_Acceptors12
Lipinski_HB_Donors4
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP5.39
logP7.8655
PSA242.17
MR298.321
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-376.60632
PM7_Total_Energy_ev-13098.00342
PM7_Electronic_Energy_ev-207896.39001
PM7_Dipole_Debye3.07755
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.227
PM7_LUMO_Energy_ev-0.943
PM7_COSMO_Area_square_ang834.7
PM7_COSMO_Volue_cubic_ang1397.18
PM7_Electron_Affinity_ev0.943
PM7_Ionization_Energy_ev8.227
PM7_Energy_Gap_ev7.284
PM7_Global_Hardness_ev3.642
PM7_Global_Softness_ev0.2745744096650192
PM7_Chemical_Potential_ev-4.585
PM7_Electronigativity_ev4.585
PM7_Back_Donation_Energy_ev-0.9105
PM7_Electrophilicity_ev2.8860825096101044
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-[2-[2-[2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOc4ccc(cc4CNC(=O)Cc5ccc(c(c5)Cl)Cl)c6cn7c(n6)CCC7)O
Canonical_SMILESO[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOc1ccc(cc1CNC(=O)Cc1ccc(c(c1)Cl)Cl)c1cn2c(n1)CCC2
InChI1/C56H71Cl2N7O11S/c1-37-52(77-36-61-37)40-10-7-38(8-11-40)32-60-54(69)47-31-43(66)34-65(47)55(70)53(56(2,3)4)63-50(67)15-17-71-18-19-72-20-21-73-22-23-74-24-25-75-26-27-76-48-14-12-41(46-35-64-16-5-6-49(64)62-46)30-42(48)33-59-51(68)29-39-9-13-44(57)45(58)28-39/h7-14,28,30,35-36,43,47,53,66H,5-6,15-27,29,31-34H2,1-4H3,(H,59,68)(H,60,69)(H,63,67)/f/h59-60,63H
InChI_3D1S/C56H71Cl2N7O11S/c1-37-52(77-36-61-37)40-10-7-38(8-11-40)32-60-54(69)47-31-43(66)34-65(47)55(70)53(56(2,3)4)63-50(67)15-17-71-18-19-72-20-21-73-22-23-74-24-25-75-26-27-76-48-14-12-41(46-35-64-16-5-6-49(64)62-46)30-42(48)33-59-51(68)29-39-9-13-44(57)45(58)28-39/h7-14,28,30,35-36,43,47,53,66H,5-6,15-27,29,31-34H2,1-4H3,(H,59,68)(H,60,69)(H,63,67)/t43-,47+,53-/m1/s1
AuxInfo1/1/N:36,37,38,39,30,29,4,5,6,1,2,3,8,7,43,32,44,47,48,51,52,54,53,50,49,46,45,10,40,9,31,41,42,33,11,12,23,15,16,13,14,17,35,19,20,21,34,18,24,28,27,22,55,25,26,56,76,77,62,61,57,58,63,59,60,68,67,66,64,65,70,72,74,73,71,69,75/E:(2,3,4)(7,8)(10,11)/F:m/E:m/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;d3;d6;;;;;s1d2;s3d9;s4d5;s6d10;s9;s7d17;s8;s10d19;d11s14;s13;d22;;;;;;s24;s29;;s30;;s25s31;s31s33;s23;;;;s16s27;s15;s17;s28;s43;;s45;;s47;;s49;;s51;;s53;s26;s37s38s39s55;d12s23;s21d24;s11s24s32;s26s33s34;s25s41;s27s42;s28s55;d25;d26;d27;d28;s35;s18s45;s44s47;s46s49;s48s51;s50s53;s52s54;s12s22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s61;s62;s63;s68;/rC:-17.4582,14.5057,0;-18.8493,15.5425,0;-1.5062,-.8524,0;-18.0589,13.6997,0;-19.45,14.7366,0;-6.4484,4.41,0;-2.5113,-.8422,0;-6.9409,5.2804,0;-1.4887,.8825,0;-4.9358,5.2602,0;.5961,.8031,0;-16.739,17.7587,0;-17.8564,15.423,0;-.9999,.0101,0;-19.0579,13.8111,0;-5.4485,4.3955,0;-2.4938,.8927,0;-3.0102,.0303,0;-6.4282,6.145,0;-5.4231,6.1393,0;;-17.2588,16.2248,0;-16.2589,16.2095,0;1.5339,-.5155,0;-19.8575,11.2891,0;-20.3782,8.7057,0;-4.4711,2.6506,0;-19.155,7.8273,0;2.4888,-.8311,0;3.084,-.0206,0;-21.1886,11.1669,0;2.4969,.796,0;-21.8672,9.6937,0;-20.4551,10.4873,0;-22.0617,10.6762,0;-15.6824,15.3924,0;-21.9043,6.1229,0;-22.2566,7.4925,0;-20.5347,6.4751,0;-4.9598,3.5231,0;-19.6555,13.0093,0;-2.9825,1.7651,0;-18.294,7.3186,0;-17.4331,6.8099,0;-4.5189,-.8206,0;-5.3798,-.3119,0;-15.7112,5.7925,0;-14.8502,5.2838,0;-7.1017,.7055,0;-7.9627,1.2142,0;-13.1283,4.2664,0;-12.2674,3.7577,0;-9.6846,2.2316,0;-10.5455,2.7403,0;-20.8869,7.8448,0;-21.3956,6.9838,0;-15.9375,17.1579,0;.5797,-.8148,0;1.544,.4845,0;-20.8695,9.5767,0;-20.2531,12.2075,0;-3.4712,2.6376,0;-20.026,7.3361,0;-18.8644,11.1724,0;-19.3783,8.6956,0;-4.9823,1.7912,0;-19.1449,8.8273,0;-23.7331,10.1575,0;-4.0102,.0404,0;-16.5721,6.3012,0;-6.2408,.1968,0;-13.9893,4.7751,0;-8.8236,1.7229,0;-11.4065,3.249,0;-17.5592,17.1788,0;-6.9208,7.0153,0;-4.9131,6.9995,0;-16.9615,14.448,0;-19.0464,16.002,0;-1.2599,-1.2875,0;-17.8598,13.2411,0;-19.9464,14.7963,0;-6.7034,3.9799,0;-2.7644,-1.2735,0;-7.4409,5.2854,0;-1.2337,1.3126,0;-4.4359,5.2529,0;.4464,1.2802,0;-16.732,18.2586,0;2.9205,-1.0833,0;2.2831,-1.2868,0;3.4572,.3121,0;3.4539,-.357,0;-21.4775,11.575,0;-20.8126,11.4964,0;2.2937,1.2529,0;2.9306,1.0448,0;-21.8736,9.1937,0;-22.3651,9.6481,0;-20.0247,10.2329,0;-22.2594,11.1355,0;-15.2739,15.6806,0;-16.091,15.1042,0;-15.3942,14.9838,0;-21.4738,5.8685,0;-22.3348,6.3772,0;-22.1587,5.6924,0;-22.5109,7.062,0;-22.0022,7.923,0;-22.687,7.7469,0;-20.2803,6.9056,0;-20.789,6.0446,0;-20.1042,6.2208,0;-4.5236,3.7674,0;-5.396,3.2787,0;-20.0564,13.3081,0;-19.2546,12.7105,0;-3.4187,1.5208,0;-2.5463,2.0095,0;-18.0397,7.7491,0;-18.5484,6.8881,0;-17.1787,7.2404,0;-17.6874,6.3794,0;-4.0884,-1.0749,0;-4.7732,-1.251,0;-5.6342,-.7423,0;-5.1255,.1186,0;-15.9655,5.362,0;-15.4568,6.223,0;-14.5959,5.7143,0;-15.1046,4.8533,0;-6.8474,1.136,0;-7.3561,.2751,0;-8.217,.7838,0;-7.7083,1.6447,0;-13.3827,3.836,0;-12.874,4.6969,0;-12.0131,4.1882,0;-12.5217,3.3273,0;-9.4302,2.6621,0;-9.9389,1.8012,0;-10.7999,2.3099,0;-10.2912,3.1708,0;-21.3174,8.0991,0;-20.7497,12.2658,0;-3.2156,3.0673,0;-20.031,6.8361,0;-24.1002,10.4969,0;
DuplicatesCHEMBL5187756_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187756_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187756_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187756_p0.sdf