CompChem-Database: details for selected entry

DB15341_p0 (12400)

FormulaC52H68N2O10
MW881.12
InChIKeyALOIOAGKUOQNID-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms64
Number_Rings12
Number_Bonds143
Rotat_Bonds21
Unbranched_Chain8
Chiral_Centers10
ONatoms12
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP5.88
logP5.8244
PSA158.46
MR247.797
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-371.90463
PM7_Total_Energy_ev-10629.4505
PM7_Electronic_Energy_ev-165948.47081
PM7_Dipole_Debye5.19347
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.661
PM7_LUMO_Energy_ev0.153
PM7_COSMO_Area_square_ang663.28
PM7_COSMO_Volue_cubic_ang1087.88
PM7_Electron_Affinity_ev-0.153
PM7_Ionization_Energy_ev8.661
PM7_Energy_Gap_ev8.814
PM7_Global_Hardness_ev4.407
PM7_Global_Softness_ev0.2269117313365101
PM7_Chemical_Potential_ev-4.254
PM7_Electronigativity_ev4.254
PM7_Back_Donation_Energy_ev-1.10175
PM7_Electrophilicity_ev2.053155888359428
OPENEYE_Namebis[(3~{R},4~{R},4~{a}~{S},7~{S},7~{a}~{R},12~{b}~{S})-3-(cyclobutylmethyl)-4~{a},7-dihydroxy-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] decanedioate
SMILESc1cc(c2c3c1CC4C5(C3(CCN4CC6CCC6)C(O2)C(CC5)O)O)OC(=O)CCCCCCCCC(=O)Oc7ccc8c9c7OC1C92CCN(C(C8)C2(CCC1O)O)CC1CCC1
Canonical_SMILESO=C(Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)CC[C@@H]1O)CC1CCC1)CCCCCCCCC(=O)Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([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
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/t35-,36-,39+,40+,47-,48-,49-,50-,51+,52+/m0/s1
AuxInfo1/0/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)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8648,-.5226,0;-11.1179,8.7141,0;;-10.2514,8.1943,0;.8474,-1.5281,0;-11.9984,8.2283,0;-.0369,-2.0184,0;-12.0181,7.2174,0;-.9039,-1.5034,0;-11.1573,6.692,0;-.8842,-.4903,0;-10.2711,7.1834,0;-1.7225,1.0254,0;-9.4328,5.6678,0;1.7083,-2.0368,0;-12.8508,8.7512,0;7.0715,-2.6046,0;-17.2609,11.6115,0;6.0716,-2.5937,0;7.0605,-3.6046,0;-16.7834,10.7329,0;-16.3823,12.0891,0;-.0423,-5.0338,0;-14.6806,5.8018,0;.826,-4.5359,0;-14.6467,6.8022,0;-.0518,-4.0277,0;-13.7869,6.2641,0;1.686,-4.0481,0;-14.618,7.7905,0;6.0606,-3.5936,0;-15.9048,11.2104,0;1.6954,-3.042,0;-13.7332,8.2695,0;-.9106,-3.5298,0;-12.9451,5.7381,0;-.9106,-4.5359,0;-13.8343,5.2674,0;-.0423,-3.0217,0;-12.9023,6.7432,0;.8239,-3.5335,0;-13.7598,7.2693,0;-2.5792,1.5412,0;-8.5761,5.1519,0;4.3107,-3.5743,0;-15.0691,9.6729,0;-3.4359,2.057,0;-7.7194,4.6361,0;-4.2926,2.5728,0;-6.8627,4.1203,0;-5.1493,3.0887,0;-6.006,3.6045,0;2.5608,-3.5551,0;-14.5915,8.7943,0;-.8475,1.5094,0;-10.3078,5.1838,0;-1.7134,-2.5237,0;-11.6803,5.4992,0;-1.5059,-6.1815,0;-15.0102,3.9713,0;.834,-2.5336,0;-12.8808,7.746,0;-1.7409,.0255,0;-9.4144,6.6676,0;1.3024,-.2807,0;-11.1089,9.214,0;.0093,.4999,0;-9.814,8.4364,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-12.5197,9.1258,0;-13.1626,9.142,0;7.5715,-2.6101,0;7.077,-2.1047,0;-17.4997,12.0508,0;-17.7002,11.3727,0;6.0771,-2.0937,0;5.5716,-2.5882,0;7.055,-4.1046,0;7.5605,-3.6101,0;-17.2227,10.4941,0;-16.5446,10.2936,0;-15.943,12.3278,0;-16.6211,12.5284,0;.2787,-5.4171,0;-.3633,-5.4171,0;-15.1695,5.9062,0;-14.8692,5.3388,0;1.3184,-4.4489,0;.9964,-5.006,0;-14.8002,7.2781,0;-15.1419,6.7329,0;-.0573,-4.5277,0;-.5518,-4.0226,0;-14.2262,6.0254,0;-13.5485,5.8246,0;2.0655,-4.3736,0;1.5097,-4.516,0;-15.0832,7.9736,0;-14.949,7.4157,0;6.0551,-4.0936,0;-15.4655,11.4492,0;2.1314,-2.7973,0;-13.7209,8.7693,0;-1.3825,-3.695,0;-12.8703,5.2437,0;-1.4031,-4.4496,0;-13.5276,4.8725,0;-2.3213,1.9695,0;-2.8371,1.1128,0;-8.834,4.7236,0;-8.3182,5.5803,0;4.3052,-4.0743,0;4.3162,-3.0744,0;-15.5084,9.4341,0;-14.6298,9.9117,0;-3.178,2.4854,0;-3.6938,1.6287,0;-7.9773,4.2078,0;-7.4615,5.0645,0;-4.0347,3.0012,0;-4.5505,2.1445,0;-7.1206,3.692,0;-6.6048,4.5486,0;-4.8914,3.517,0;-5.4072,2.6603,0;-6.2639,3.1761,0;-5.7481,4.0328,0;-1.9981,-6.2693,0;-14.8575,3.4952,0;.4035,-2.2792,0;-12.4546,7.4846,0;
DuplicatesDB15341_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15341_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15341_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15341_p0.sdf