CompChem-Database: details for selected entry

ChEBI180895 (96681)

FormulaC59H92O6
MW897.37
InChIKeyDXDPVVLFFAFYEW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds156
Rotat_Bonds47
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP16.01
logP17.0853
PSA78.9
MR284.368
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-275.32361
PM7_Total_Energy_ev-10259.70749
PM7_Electronic_Energy_ev-159021.78387
PM7_Dipole_Debye2.17745
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.422
PM7_LUMO_Energy_ev0.873
PM7_COSMO_Area_square_ang807.26
PM7_COSMO_Volue_cubic_ang1373.68
PM7_Electron_Affinity_ev-0.873
PM7_Ionization_Energy_ev9.422
PM7_Energy_Gap_ev10.295
PM7_Global_Hardness_ev5.1475
PM7_Global_Softness_ev0.1942690626517727
PM7_Chemical_Potential_ev-4.2745
PM7_Electronigativity_ev4.2745
PM7_Back_Donation_Energy_ev-1.286875
PM7_Electrophilicity_ev1.7747790432248665
OPENEYE_Name[(2~{R})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] (8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCC=CCC=CCC=CCCCCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C59H92O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,30-32,34,36,38-39,41,56H,4-6,9,12-15,22-24,29,33,35,37,40,42-55H2,1-3H3
InChI_3D1S/C59H92O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,30-32,34,36,38-39,41,56H,4-6,9,12-15,22-24,29,33,35,37,40,42-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,39-36-,41-38-/t56-/m0/s1
AuxInfo1/0/N:27,26,28,38,37,46,18,17,54,12,11,49,32,31,41,6,5,22,2,1,16,30,29,36,4,3,10,8,34,7,9,15,33,21,35,13,42,14,19,50,20,39,55,40,47,56,48,51,52,53,43,44,45,57,58,59,23,24,25,60,61,62,63,64,65/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;w9;;;;;;;w11;w12;w13;w14;w15;w16;;;;;;;s1s3;s2s4;s5s11;s6s12;s7s13;s8s15;s9s14;s10s16;s17s26;s18s27;s19;s20;s22;s21;s23;s24;s25;s28;s39;s40;s41;s42;s43s47;s44;s45s48;s46s49;s50;s52s55;;;s57s58;d23;d24;d25;s23s57;s24s58;s25s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;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;/rC:;-12,24.2487,0;-1,1.7321,0;-11,22.5167,0;-.5,-.866,0;-11.5,25.1147,0;-.5,2.5981,0;-11.5,21.6506,0;-13.2942,6.7583,0;-14.1603,7.2583,0;.5,-2.5981,0;-9.5,25.1147,0;-1.5,4.3301,0;-11.5622,7.7583,0;-10.5,19.9186,0;-14.1603,9.2583,0;0,-3.4641,0;-9,25.9808,0;-1,5.1962,0;-10.6962,7.2583,0;-11,19.0526,0;-15.0263,9.7583,0;-3.5,9.5263,0;-7.5,12.9904,0;-6.366,9.7583,0;-2,-3.4641,0;-7,25.9808,0;-15.0263,14.7583,0;-.5,.866,0;-11.5,23.3827,0;0,-1.7321,0;-10.5,25.1147,0;-1,3.4641,0;-11,20.7846,0;-12.4282,7.2583,0;-14.1603,8.2583,0;-1,-3.4641,0;-8,25.9808,0;-1.5,6.0622,0;-9.8301,7.7583,0;-15.0263,10.7583,0;-10.5,18.1865,0;-3,8.6603,0;-8,13.8564,0;-7.232,9.2583,0;-15.0263,13.7583,0;-2,6.9282,0;-8.9641,8.2583,0;-15.0263,11.7583,0;-10,17.3205,0;-2.5,7.7942,0;-8.5,14.7224,0;-8.0981,8.7583,0;-15.0263,12.7583,0;-9.5,16.4545,0;-9,15.5885,0;-5,10.3923,0;-6,12.1244,0;-5.5,11.2583,0;-3,10.3923,0;-8,12.1244,0;-5.5,9.2583,0;-4.5,9.5263,0;-6.5,12.9904,0;-6.366,10.7583,0;.5,0,0;-12.5,24.2487,0;-1.5,1.7321,0;-10.5,22.5167,0;-1,-.866,0;-11.75,25.5478,0;0,2.5981,0;-12,21.6506,0;-13.2942,6.2583,0;-14.5933,7.0083,0;1,-2.5981,0;-9.25,24.6817,0;-2,4.3301,0;-11.5622,8.2583,0;-10,19.9186,0;-13.7272,9.5083,0;.25,-3.8971,0;-9.25,26.4138,0;-.5,5.1962,0;-10.6962,6.7583,0;-11.5,19.0526,0;-15.4593,9.5083,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-7,25.4808,0;-7,26.4808,0;-6.5,25.9808,0;-14.5263,14.7583,0;-15.5263,14.7583,0;-15.0263,15.2583,0;-.933,.616,0;-.067,1.116,0;-11.067,23.6327,0;-11.933,23.1327,0;.433,-1.4821,0;-.433,-1.9821,0;-10.5,24.6147,0;-10.5,25.6147,0;-1.433,3.2141,0;-.567,3.7141,0;-10.567,21.0346,0;-11.433,20.5346,0;-12.6782,7.6913,0;-12.1782,6.8253,0;-13.6603,8.2583,0;-14.6603,8.2583,0;-1,-2.9641,0;-1,-3.9641,0;-8,25.4808,0;-8,26.4808,0;-1.933,5.8122,0;-1.067,6.3122,0;-10.0801,8.1913,0;-9.5801,7.3253,0;-14.5263,10.7583,0;-15.5263,10.7583,0;-10.067,18.4365,0;-10.933,17.9365,0;-2.567,8.9103,0;-3.433,8.4103,0;-8.433,13.6064,0;-7.567,14.1064,0;-6.982,8.8253,0;-7.482,9.6913,0;-15.5263,13.7583,0;-14.5263,13.7583,0;-2.433,6.6782,0;-1.567,7.1782,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-14.5263,11.7583,0;-15.5263,11.7583,0;-9.567,17.5705,0;-10.433,17.0705,0;-2.067,8.0442,0;-2.933,7.5442,0;-8.933,14.4724,0;-8.067,14.9724,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-15.5263,12.7583,0;-14.5263,12.7583,0;-9.067,16.7045,0;-9.933,16.2045,0;-9.433,15.3385,0;-8.567,15.8385,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.067,11.5083,0;
DuplicatesChEBI180895
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180895.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180895.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180895.sdf