CompChem-Database: details for selected entry

CHEMBL108548_p7 (9152)

FormulaC46H64N3O13S
MW899.08
InChIKeyROSJJGURPARYQQ-XSZQWDRENA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms127
Number_Heavy_Atoms63
Number_Rings8
Number_Bonds134
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers12
ONatoms16
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors11
Lipinski_HB_Donors4
Lipinski_HB_Acceptors16
Lipinski_Violations2
XLogP30
XLogP4.12
logP5.1604
PSA223.11
MR233.623
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-316.36696
PM7_Total_Energy_ev-11079.55882
PM7_Electronic_Energy_ev-164015.30909
PM7_Dipole_Debye28.16308
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.127
PM7_LUMO_Energy_ev-3.958
PM7_COSMO_Area_square_ang691.76
PM7_COSMO_Volue_cubic_ang1086.72
PM7_Electron_Affinity_ev3.958
PM7_Ionization_Energy_ev11.127
PM7_Energy_Gap_ev7.169
PM7_Global_Hardness_ev3.5845
PM7_Global_Softness_ev0.2789789370902497
PM7_Chemical_Potential_ev-7.5425
PM7_Electronigativity_ev7.5425
PM7_Back_Donation_Energy_ev-0.896125
PM7_Electrophilicity_ev7.935459094713349
OPENEYE_Name[(2~{R},4~{S},6~{S},7~{R},10~{R},13~{S},14~{R},15~{S},16~{S},18~{S})-13-acetoxy-15-benzyloxy-16-hydroxy-7,19,20,20-tetramethyl-4-(morpholin-4-ium-4-ylmethyl)-3,5,11-trioxapentacyclo[14.3.1.0^{2,6}.0^{7,14}.0^{10,13}]icos-1(19)-en-18-yl] (2~{R},3~{R})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-thiazol-2-yl-propanoate
SMILESc1ccc(cc1)COC2C3C(CCC4C3(CO4)OC(=O)C)(C5C(C6=C(C(CC2(C6(C)C)O)OC(=O)C(C(c7nccs7)NC(=O)OC(C)(C)C)O)C)OC(O5)C[NH+]8CCOCC8)C
Canonical_SMILESO=C(OC(C)(C)C)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OCc3ccccc3)[C@H]3[C@@]([C@H]4[C@@H](C(=C1C)C2(C)C)O[C@H](O4)C[NH+]1CCOCC1)(C)CC[C@@H]1[C@]3(CO1)OC(=O)C)O)c1nccs1
InChI1/C46H63N3O13S/c1-26-29(58-40(52)34(51)33(39-47-16-21-63-39)48-41(53)62-42(3,4)5)22-46(54)38(56-24-28-12-10-9-11-13-28)36-44(8,15-14-30-45(36,25-57-30)61-27(2)50)37-35(32(26)43(46,6)7)59-31(60-37)23-49-17-19-55-20-18-49/h9-13,16,21,29-31,33-38,51,54H,14-15,17-20,22-25H2,1-8H3,(H,48,53)/p+1/fC46H64N3O13S/h48-49H/q+1
InChI_3D1S/C46H63N3O13S/c1-26-29(58-40(52)34(51)33(39-47-16-21-63-39)48-41(53)62-42(3,4)5)22-46(54)38(56-24-28-12-10-9-11-13-28)36-44(8,15-14-30-45(36,25-57-30)61-27(2)50)37-35(32(26)43(46,6)7)59-31(60-37)23-49-17-19-55-20-18-49/h9-13,16,21,29-31,33-38,51,54H,14-15,17-20,22-25H2,1-8H3,(H,48,53)/p+1/t29-,30+,31+,33+,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1
AuxInfo1/1/N:34,35,39,40,41,36,37,38,1,2,3,4,5,15,16,6,18,19,20,21,7,17,43,42,22,11,12,8,24,26,29,10,44,45,23,25,27,28,9,13,14,46,30,31,33,32,47,49,48,50,58,51,52,57,53,62,54,59,55,56,60,61,63/E:(3,4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;d10;;;;;s15;;;;s18;s19;;s10;s11s17;;s15;s23;s25;;s10;s16s25s27;s17s28s30;s22s25s26;s11;s12;s30;s30;s31;;;;s8;s29;s9;s13s44;s39s40s41;s6d9;s18s19s43;s14s44;d12;d13;d14;s20s21;s22s26;s23s29;s27s29;s32;s45;s13s24;s12s33;s14s46;s28s42;s7s9;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s45;s49;s57;s58;s48;/rC:-2.3721,-2.7061,0;-2.6431,-3.6687,0;-1.4044,-2.4538,0;-1.9392,-4.3863,0;-.7006,-3.1715,0;3.6097,1.8213,0;4.6097,1.8103,0;-.9644,-4.1414,0;4.0963,.2742,0;4.6878,-4.1158,0;4.1794,-4.9769,0;-1.2015,-7.3908,0;4.0672,-2.7257,0;5.5949,.1257,0;1.8915,-9.7869,0;2.7623,-9.2953,0;2.1795,-4.9575,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.0401,-8.2689,0;4.0867,-3.3165,0;3.1794,-4.9672,0;1.9109,-7.787,0;1.0303,-9.2785,0;3.7404,-8.0459,0;1.6614,-6.8186,0;2.6331,-2.6058,0;3.1382,-5.708,0;2.772,-8.2954,0;2.1698,-5.9575,0;1.04,-8.2786,0;5.0397,-6.5008,0;-2.2014,-7.3811,0;3.8521,-5.0078,0;2.2779,-4.1841,0;2.9121,-7.3052,0;7.6116,1.8382,0;6.2421,1.4855,0;7.9644,.4687,0;-.2642,-4.8553,0;1.5095,-1.2642,0;4.0866,-.7258,0;4.0769,-1.7257,0;7.1033,.9771,0;3.2923,.8715,0;.8675,-.4975,0;5.0866,-.7355,0;-.6931,-6.5296,0;4.9284,-3.2341,0;5.1034,.9965,0;.8675,1.5129,0;.0304,-9.2688,0;3.1017,-3.4892,0;4.4023,-8.7955,0;1.2064,-5.6893,0;3.077,-1.7161,0;3.1964,-3.2173,0;-.7099,-8.2616,0;6.5949,.116,0;.436,-5.5692,0;4.9141,.8574,0;-2.7222,-2.3491,0;-3.1275,-3.7927,0;-1.271,-1.9719,0;-2.0747,-4.8676,0;-.2167,-3.0453,0;3.3197,2.2286,0;4.9068,2.2124,0;1.5664,-10.1668,0;2.2091,-10.173,0;2.9288,-9.7668,0;3.2555,-9.2133,0;1.6795,-4.9527,0;2.1843,-4.4575,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.0449,-7.7689,0;-.4599,-8.264,0;4.5709,-3.1918,0;3.1746,-5.4672,0;1.906,-8.287,0;.8963,-9.7602,0;4.2381,-7.9985,0;1.226,-7.0644,0;2.2183,-2.885,0;4.6042,-6.7466,0;5.4751,-6.2551,0;5.2854,-6.9363,0;-2.2063,-7.881,0;-2.1966,-6.8811,0;-2.7014,-7.3762,0;4.2022,-5.3648,0;3.502,-4.6508,0;4.2091,-4.6577,0;2.7133,-3.9383,0;1.8425,-4.4298,0;2.0321,-3.7486,0;3.4072,-7.3753,0;2.4171,-7.2352,0;2.9822,-6.8102,0;7.1811,2.0924,0;7.8658,2.2688,0;8.0422,1.584,0;5.9879,1.0549,0;6.4963,1.916,0;5.8116,1.7397,0;8.2186,.8993,0;7.7102,.0382,0;8.395,.2145,0;-.6211,-5.2054,0;.0928,-4.5052,0;1.1262,-1.5852,0;1.8929,-.9431,0;3.5866,-.7209,0;4.5769,-1.7306,0;5.3324,-1.1709,0;.8495,-6.0394,0;2.8312,-1.2806,0;.5465,-.8808,0;
DuplicatesCHEMBL108548_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108548_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108548_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108548_p7.sdf