CompChem-Database: details for selected entry

DB15341_p7 (12401)

FormulaC52H70N2O10
MW883.13
InChIKeyALOIOAGKUOQNID-ABBONUDUNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms134
Number_Heavy_Atoms64
Number_Rings12
Number_Bonds145
Rotat_Bonds21
Unbranched_Chain8
Chiral_Centers10
ONatoms12
HB_Donor6
HB_Acceptor6
OpenEye_HB_Donors6
OpenEye_HB_Acceptors6
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP5.88
logP6.2528
PSA160.86
MR249.723
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-77.61759
PM7_Total_Energy_ev-10644.00107
PM7_Electronic_Energy_ev-138700.20259
PM7_Dipole_Debye5.24366
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.566
PM7_LUMO_Energy_ev-4.105
PM7_COSMO_Area_square_ang808.56
PM7_COSMO_Volue_cubic_ang1078.45
PM7_Electron_Affinity_ev4.105
PM7_Ionization_Energy_ev12.566
PM7_Energy_Gap_ev8.461
PM7_Global_Hardness_ev4.2305
PM7_Global_Softness_ev0.23637867864318637
PM7_Chemical_Potential_ev-8.3355
PM7_Electronigativity_ev8.3355
PM7_Back_Donation_Energy_ev-1.057625
PM7_Electrophilicity_ev8.21186151164165
OPENEYE_Namebis[(3~{R},4~{R},4~{a}~{S},7~{S},7~{a}~{R},12~{b}~{S})-3-(cyclobutylmethyl)-4~{a},7-dihydroxy-2,3,4,5,6,7,7~{a},13-octahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] decanedioate
SMILESc1cc(c2c3c1CC4C5(C3(CC[NH+]4CC6CCC6)C(O2)C(CC5)O)O)OC(=O)CCCCCCCCC(=O)Oc7ccc8c9c7OC1C92CC[NH+](C(C8)C2(CCC1O)O)CC1CCC1
Canonical_SMILESO=C(Oc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@]4(O)CC[C@@H]1O)CC1CCC1)CCCCCCCCC(=O)Oc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@]4(O)CC[C@@H]1O)CC1CCC1
InChI1/C52H68N2O10/c55-35-19-21-51(59)39-27-33-15-17-37(45-43(33)49(51,47(35)63-45)23-25-53(39)29-31-9-7-10-31)61-41(57)13-5-3-1-2-4-6-14-42(58)62-38-18-16-34-28-40-52(60)22-20-36(56)48-50(52,44(34)46(38)64-48)24-26-54(40)30-32-11-8-12-32/h15-18,31-32,35-36,39-40,47-48,55-56,59-60H,1-14,19-30H2/p+2/fC52H70N2O10/h53-54H/q+2
InChI_3D1S/C52H68N2O10/c55-35-19-21-51(59)39-27-33-15-17-37(45-43(33)49(51,47(35)63-45)23-25-53(39)29-31-9-7-10-31)61-41(57)13-5-3-1-2-4-6-14-42(58)62-38-18-16-34-28-40-52(60)22-20-36(56)48-50(52,44(34)46(38)64-48)24-26-54(40)30-32-11-8-12-32/h15-18,31-32,35-36,39-40,47-48,55-56,59-60H,1-14,19-30H2/p+2/t35-,36-,39+,40+,47-,48-,49-,50-,51+,52+/m0/s1
AuxInfo1/1/N:51,52,49,50,47,48,17,18,19,20,21,22,43,44,1,2,3,4,23,24,25,26,27,28,29,30,15,16,45,46,31,32,5,6,37,38,11,12,33,34,13,14,7,8,9,10,35,36,39,40,41,42,53,54,59,60,55,56,61,62,63,64,57,58/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;;;s5;s6;;;s17;s17;s18;s18;;;s23;s24;;;s27;s28;s19s20;s21s22;s15;s16;;;s23s35;s24s36;s7s27s35;s8s28s36;s25s33s39;s26s34s40;s13;s14;s31;s32;s43;s44;s47;s48;s49;s50s51;s29s33s45;s30s34s46;d13;d14;s9s35;s10s36;s37;s38;s41;s42;s11s13;s12s14;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s59;s60;s61;s62;s53;s54;/rC:.8648,-.5226,0;-12.1356,.4515,0;;-12.1187,1.4618,0;.8474,-1.5281,0;-11.2746,-.0681,0;-.0369,-2.0184,0;-10.3893,.4204,0;-.9039,-1.5034,0;-10.3648,1.4285,0;-.8842,-.4903,0;-11.2334,1.9502,0;-2.616,-.4585,0;-10.3262,4.1839,0;1.7083,-2.0368,0;-11.3013,-1.0677,0;4.643,-7.6678,0;-8.0911,-6.5464,0;4.0085,-6.8949,0;5.4159,-7.0333,0;-8.4086,-5.5981,0;-9.0393,-6.8639,0;-.0423,-5.0338,0;-7.8322,-1.1777,0;.826,-4.5359,0;-8.7154,-1.6486,0;-.0518,-4.0277,0;-8.6794,-.6349,0;1.686,-4.0481,0;-9.5857,-2.1178,0;4.7815,-6.2604,0;-9.3569,-5.9157,0;1.6954,-3.042,0;-10.4429,-1.5911,0;-.9106,-3.5298,0;-8.6447,.3572,0;-.9106,-4.5359,0;-7.7925,-.1775,0;-.0423,-3.0217,0;-9.5366,-.1083,0;.8239,-3.5335,0;-9.5634,-1.114,0;-3.4727,.0573,0;-9.4695,3.6681,0;3.6711,-4.9077,0;-9.9125,-4.2562,0;-4.3293,.5732,0;-8.6128,3.1523,0;-5.186,1.089,0;-7.7561,2.6365,0;-6.0427,1.6048,0;-6.8994,2.1206,0;2.5608,-3.5551,0;-10.4682,-2.5968,0;-2.6343,-1.4583,0;-10.3078,5.1838,0;-1.7134,-2.5237,0;-9.0703,1.5719,0;-1.5059,-6.1815,0;-6.0821,-.5479,0;.834,-2.5336,0;-10.4158,-.5911,0;-1.7409,.0255,0;-11.2013,3.6999,0;1.3024,-.2807,0;-12.5731,.2094,0;.0093,.4999,0;-12.5471,1.7196,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-11.7913,-.9683,0;-11.4839,-1.5332,0;4.9602,-8.0543,0;4.2565,-7.9851,0;-7.9323,-7.0205,0;-7.617,-6.3876,0;3.6221,-7.2121,0;3.6913,-6.5084,0;5.8024,-6.7161,0;5.7332,-7.4198,0;-7.9345,-5.4394,0;-8.5674,-5.124,0;-9.5135,-7.0227,0;-8.8806,-7.338,0;.2787,-5.4171,0;-.3633,-5.4171,0;-7.6781,-1.6533,0;-7.3369,-1.1095,0;1.3184,-4.4489,0;.9964,-5.006,0;-9.0508,-2.0194,0;-8.4078,-2.0428,0;-.0573,-4.5277,0;-.5518,-4.0226,0;-8.2529,-.896,0;-8.418,-.2087,0;2.0655,-4.3736,0;1.5097,-4.516,0;-9.5116,-2.6123,0;-9.0957,-2.2171,0;5.1679,-5.9432,0;-9.831,-6.0744,0;1.2653,-2.7871,0;-10.4303,-1.0912,0;-1.3825,-3.695,0;-8.2539,.6691,0;-1.4031,-4.4496,0;-7.6039,.2855,0;-3.7306,-.371,0;-3.2147,.4857,0;-9.2116,4.0965,0;-9.7274,3.2398,0;4.0576,-4.5905,0;3.2847,-5.225,0;-9.4384,-4.0975,0;-10.3867,-4.415,0;-4.5873,.1448,0;-4.0714,1.0015,0;-8.3549,3.5806,0;-8.8707,2.7239,0;-5.444,.6606,0;-4.9281,1.5173,0;-7.4982,3.0648,0;-8.014,2.2081,0;-6.3006,1.1765,0;-5.7848,2.0332,0;-6.6415,2.549,0;-7.1573,1.6923,0;-1.9981,-6.2693,0;-5.9294,-1.024,0;.4035,-2.2792,0;-10.4025,-.0913,0;2.8865,-3.1757,0;-10.9627,-2.671,0;
DuplicatesDB15341_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15341_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15341_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15341_p7.sdf