CompChem-Database: details for selected entry

DB09270 (8918)

FormulaC59H90O4
MW863.36
InChIKeyACTIUHUUMQJHFO-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds153
Rotat_Bonds31
Unbranched_Chain3
Chiral_Centers0
ONatoms4
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors4
Lipinski_Violations2
XLogP30
XLogP10.23
logP17.8539
PSA52.6
MR280.495
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-169.66115
PM7_Total_Energy_ev-9641.57462
PM7_Electronic_Energy_ev-146444.22088
PM7_Dipole_Debye1.66936
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.836
PM7_LUMO_Energy_ev-1.621
PM7_COSMO_Area_square_ang801.6
PM7_COSMO_Volue_cubic_ang1326.62
PM7_Electron_Affinity_ev1.621
PM7_Ionization_Energy_ev8.836
PM7_Energy_Gap_ev7.215
PM7_Global_Hardness_ev3.6075
PM7_Global_Softness_ev0.2772002772002772
PM7_Chemical_Potential_ev-5.2285
PM7_Electronigativity_ev5.2285
PM7_Back_Donation_Energy_ev-0.901875
PM7_Electrophilicity_ev3.7889414067914067
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-1,4-benzoquinone
SMILESC1(=C(C(=O)C(=C(C1=O)OC)OC)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_SMILESCOC1=C(OC)C(=O)C(=C(C1=O)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
InChI1/C59H90O4/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/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3
InChI_3D1S/C59H90O4/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/h24,26,28,30,32,34,36,38,40,42H,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:29,30,32,34,36,38,37,35,33,31,28,27,39,40,42,44,46,48,50,49,47,45,43,8,52,10,54,12,56,14,58,16,59,15,57,13,55,11,53,9,51,7,41,18,20,22,24,26,25,23,21,19,17,1,2,5,6,3,4,60,61,62,63/E:(1,2)/rA:153nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;;;;;;;;;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;d5;d6;s3s39;s4s40;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;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-29.4978,18.9183,0;-5.2079,4.9899,0;-26.0308,17.9285,0;-7.8134,7.4822,0;-23.4254,15.4362,0;-11.2804,8.472,0;-20.8199,12.9439,0;-14.7474,9.4618,0;-18.2145,10.4516,0;-2.6054,3.4976,0;-30.3624,18.4157,0;-5.2109,5.9899,0;-26.8954,17.426,0;-8.6779,6.9797,0;-23.4283,16.4362,0;-12.145,7.9695,0;-20.8229,13.9439,0;-15.612,8.9592,0;-18.2174,11.4516,0;-1.7328,-.0038,0;-1.7409,4.0001,0;-31.2299,18.9132,0;-30.3594,17.4157,0;-4.3463,6.4925,0;-26.8924,16.426,0;-8.675,5.9797,0;-22.5638,16.9388,0;-12.142,6.9695,0;-19.9583,14.4464,0;-15.609,7.9592,0;-17.3529,11.9541,0;1.7313,-1.0038,0;2.3886,3.3732,0;-1.735,2.0001,0;-28.6303,18.4209,0;-4.3404,4.4925,0;-25.1633,17.4311,0;-6.9459,6.9848,0;-22.5579,14.9388,0;-10.4129,7.9746,0;-19.9524,12.4464,0;-13.88,8.9643,0;-17.347,9.9541,0;-3.4729,3.995,0;-27.7628,17.9234,0;-6.0784,6.4873,0;-24.2958,16.9336,0;-9.5454,7.4771,0;-21.6904,14.4413,0;-13.0125,8.4669,0;-19.0849,11.949,0;-16.4795,9.4567,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-3.0348,2.2463,0;-29.4993,19.4183,0;-5.6402,4.7386,0;-26.0323,18.4285,0;-7.8149,7.9822,0;-23.8576,15.1849,0;-11.2819,8.972,0;-21.2522,12.6926,0;-14.7489,9.9618,0;-18.6468,10.2003,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-1.4896,3.5679,0;-1.9922,4.4324,0;-1.3086,4.2514,0;-30.9812,19.3469,0;-31.4786,18.4794,0;-31.6636,19.1619,0;-30.8594,17.4143,0;-29.8594,17.4172,0;-30.358,16.9157,0;-4.0951,6.0602,0;-4.5976,6.9247,0;-3.9141,6.7437,0;-26.3924,16.4275,0;-27.3924,16.4245,0;-26.8909,15.926,0;-8.175,5.9812,0;-9.175,5.9782,0;-8.6735,5.4797,0;-22.3125,16.5065,0;-22.815,17.371,0;-22.1315,17.19,0;-11.642,6.9709,0;-12.642,6.968,0;-12.1405,6.4695,0;-19.7071,14.0142,0;-20.2096,14.8787,0;-19.5261,14.6977,0;-15.109,7.9607,0;-16.109,7.9578,0;-15.6076,7.4592,0;-17.1016,11.5218,0;-17.6042,12.3864,0;-16.9206,12.2054,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-28.3816,18.8546,0;-28.8791,17.9871,0;-4.5892,4.0587,0;-4.0917,4.9262,0;-24.9146,17.8648,0;-25.412,16.9973,0;-7.1946,6.551,0;-6.6972,7.4185,0;-22.8066,14.505,0;-22.3091,15.3725,0;-10.1642,8.4083,0;-10.6616,7.5408,0;-20.2012,12.0127,0;-19.7037,12.8802,0;-13.6312,9.3981,0;-14.1287,8.5306,0;-17.0983,10.3879,0;-17.5957,9.5204,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-28.0116,17.4897,0;-27.5141,18.3572,0;-5.8297,6.9211,0;-6.3271,6.0536,0;-24.5445,16.4999,0;-24.0471,17.3674,0;-9.7941,7.0434,0;-9.2967,7.9109,0;-21.4417,14.8751,0;-21.9391,14.0076,0;-13.2612,8.0331,0;-12.7637,8.9006,0;-18.8362,12.3827,0;-19.3337,11.5152,0;-16.7282,9.0229,0;-16.2308,9.8904,0;
DuplicatesDB09270
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09270.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09270.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09270.sdf