CompChem-Database: details for selected entry

DB11340 (9123)

FormulaC59H92O4
MW865.37
InChIKeyQNTNKSLOFHEFPK-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds155
Rotat_Bonds33
Unbranched_Chain3
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors0
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations2
XLogP30
XLogP10.78
logP18.4706
PSA58.92
MR284.207
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-203.38018
PM7_Total_Energy_ev-9669.57006
PM7_Electronic_Energy_ev-152528.96755
PM7_Dipole_Debye4.61956
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.598
PM7_LUMO_Energy_ev-0.031
PM7_COSMO_Area_square_ang782.66
PM7_COSMO_Volue_cubic_ang1326.9
PM7_Electron_Affinity_ev0.031
PM7_Ionization_Energy_ev8.598
PM7_Energy_Gap_ev8.567
PM7_Global_Hardness_ev4.2835
PM7_Global_Softness_ev0.2334539512081242
PM7_Chemical_Potential_ev-4.3145
PM7_Electronigativity_ev4.3145
PM7_Back_Donation_Energy_ev-1.070875
PM7_Electrophilicity_ev2.1728621746235555
OPENEYE_Name2-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methyl-benzene-1,4-diol
SMILESc1(c(c(c(c(c1O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C
Canonical_SMILESCOc1c(O)c(C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C)C)C)C)c(c(c1OC)O)C
InChI1/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3
InChI_3D1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
AuxInfo1/0/N:29,30,32,34,36,38,37,35,33,31,28,27,39,40,42,44,46,48,50,49,47,45,43,8,52,10,54,12,56,14,58,16,59,15,57,13,55,11,53,9,51,7,41,18,20,22,24,26,25,23,21,19,17,1,2,3,4,5,6,60,61,62,63/E:(1,2)/rA:155nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;w15;w16;s1;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;;;s2s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s43;s20s42;s19s45;s22s44;s21s47;s24s46;s23s49;s26s48;s25s50;s3;s4;s5s39;s6s40;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;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;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s61;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,-.505,0;8.6537,4.0113,0;-5.1925,-3.0088,0;7.7927,.5101,0;-2.5908,-5.505,0;6.9318,-2.9912,0;.0109,-8.0012,0;7.8029,-6.4899,0;3.4764,-8.9962,0;6.942,-9.9912,0;-2.5966,-1.505,0;7.7869,4.5101,0;-5.1911,-4.0088,0;8.658,1.0113,0;-2.5894,-6.505,0;7.7971,-2.4899,0;.8762,-7.5,0;6.9362,-5.9912,0;4.3417,-8.4949,0;7.8073,-9.4899,0;0,-1,0;-1.7299,-2.0038,0;6.9216,4.0088,0;7.7855,5.5101,0;-6.0564,-4.51,0;9.5248,.5126,0;-3.4547,-7.0063,0;8.6639,-2.9887,0;.8747,-6.5,0;6.0709,-6.4924,0;4.3403,-7.495,0;8.674,-9.9887,0;1.7379,3.0001,0;-.866,3.5104,0;-1.7328,-.0038,0;8.6551,3.0113,0;-4.3272,-2.5075,0;7.7942,-.4899,0;-3.4576,-5.0063,0;6.9333,-3.9912,0;-.8559,-7.5025,0;7.8044,-7.4899,0;2.6097,-8.4975,0;6.0752,-9.4924,0;-3.4619,-2.0063,0;8.6566,2.0113,0;-4.3243,-4.5075,0;7.7957,-1.4899,0;-1.7226,-7.0037,0;6.9347,-4.9912,0;1.7429,-7.9987,0;7.8058,-8.4899,0;5.2085,-8.9937,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-3.0315,-.2556,0;9.0863,4.2619,0;-5.6259,-2.7594,0;7.3594,.7594,0;-2.1582,-5.2544,0;6.4984,-2.7418,0;.0116,-8.5012,0;8.2356,-6.2393,0;3.4771,-9.4962,0;6.9427,-10.4912,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.4805,-1.5704,0;-1.9793,-2.4371,0;-1.2965,-2.2531,0;7.1723,3.5762,0;6.671,4.4415,0;6.489,3.7582,0;7.2855,5.5093,0;8.2855,5.5108,0;7.7848,6.0101,0;-6.307,-4.0774,0;-5.8058,-4.9427,0;-6.489,-4.7607,0;9.2754,.0792,0;9.7742,.946,0;9.9582,.2632,0;-3.7053,-6.5736,0;-3.2041,-7.4389,0;-3.8873,-7.2569,0;8.4145,-3.422,0;8.9132,-2.5553,0;9.0972,-3.238,0;.3747,-6.5007,0;1.3747,-6.4993,0;.874,-6,0;6.3215,-6.9251,0;5.8202,-6.0598,0;5.6382,-6.7431,0;3.8403,-7.4957,0;4.8403,-7.4942,0;4.3395,-6.995,0;8.4246,-10.422,0;8.9234,-9.5553,0;9.1074,-10.238,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.9834,.4289,0;-1.4822,-.4364,0;9.1551,3.012,0;8.1551,3.0106,0;-4.5779,-2.0749,0;-4.0766,-2.9402,0;7.2942,-.4907,0;8.2942,-.4892,0;-3.2082,-4.5729,0;-3.707,-5.4396,0;6.4333,-3.9919,0;7.4333,-3.9905,0;-.6065,-7.0691,0;-1.1053,-7.9359,0;7.3044,-7.4906,0;8.3044,-7.4892,0;2.3603,-8.9308,0;2.859,-8.0641,0;6.3246,-9.0591,0;5.8258,-9.9258,0;-3.2113,-2.4389,0;-3.7126,-1.5736,0;9.1566,2.012,0;8.1566,2.0106,0;-4.5737,-4.9409,0;-4.075,-4.0741,0;8.2956,-1.4892,0;7.2957,-1.4907,0;-1.972,-7.4371,0;-1.4733,-6.5704,0;6.4347,-4.9919,0;7.4347,-4.9905,0;1.9923,-7.5653,0;1.4935,-8.4321,0;8.3058,-8.4892,0;7.3058,-8.4906,0;5.4578,-8.5603,0;4.9591,-9.4271,0;2.1662,.2456,0;-2.1673,1.7489,0;
DuplicatesDB11340
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11340.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11340.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11340.sdf