CompChem-Database: details for selected entry

ChEBI189625_s0 (103820)

FormulaC65H124O6
MW1001.69
InChIKeyTZLOSVAFXBPUQT-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms195
Number_Heavy_Atoms71
Number_Rings0
Number_Bonds194
Rotat_Bonds63
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP26.33
logP21.6659
PSA78.9
MR317.95
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-554.51587
PM7_Total_Energy_ev-11437.30878
PM7_Electronic_Energy_ev-176324.69309
PM7_Dipole_Debye1.67463
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.623
PM7_LUMO_Energy_ev0.746
PM7_COSMO_Area_square_ang1098.17
PM7_COSMO_Volue_cubic_ang1550.9
PM7_Electron_Affinity_ev-0.746
PM7_Ionization_Energy_ev9.623
PM7_Energy_Gap_ev10.369
PM7_Global_Hardness_ev5.1845
PM7_Global_Softness_ev0.19288263091908572
PM7_Chemical_Potential_ev-4.4385
PM7_Electronigativity_ev4.4385
PM7_Back_Donation_Energy_ev-1.296125
PM7_Electrophilicity_ev1.899921135114283
OPENEYE_Name[(2~{S})-3-icosanoyloxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] docosanoate
SMILESC(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI1/C65H124O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h27,30,62H,4-26,28-29,31-61H2,1-3H3
InChI_3D1S/C65H124O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h27,30,62H,4-26,28-29,31-61H2,1-3H3/b30-27-/t62-/m0/s1
AuxInfo1/0/N:8,7,6,16,15,14,24,23,22,32,31,30,39,38,33,44,43,25,48,47,17,52,51,9,56,55,1,60,59,2,62,61,57,10,58,53,54,18,49,50,26,45,46,34,41,42,40,35,36,37,27,28,29,19,20,21,11,12,13,63,64,65,3,4,5,66,67,68,69,70,71/rA:195cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s30;s26;s27;s28;s29;s31;s32;s34s37;s35;s36;s38;s39;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55s57;s56;s58;s60s61;;;s63s64;d3;d4;d5;s3s63;s4s64;s5s65;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;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;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;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;/rC:;-.5,-.866,0;-12.866,-2.5,0;-11.134,2.5,0;-10.5,-.866,0;-4,6.9282,0;-12.866,-21.5,0;-11.134,23.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-11.134,3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12.866,-20.5,0;-11.134,22.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-11.134,4.5,0;-8.5,-.866,0;-3,5.1962,0;-12.866,-19.5,0;-11.134,21.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-11.134,5.5,0;-7.5,-.866,0;-2.5,4.3301,0;-12.866,-18.5,0;-11.134,20.5,0;-2,3.4641,0;-4.5,-.866,0;-12.866,-6.5,0;-11.134,6.5,0;-6.5,-.866,0;-12.866,-17.5,0;-11.134,19.5,0;-5.5,-.866,0;-12.866,-7.5,0;-11.134,7.5,0;-12.866,-16.5,0;-11.134,18.5,0;-12.866,-8.5,0;-11.134,8.5,0;-12.866,-15.5,0;-11.134,17.5,0;-12.866,-9.5,0;-11.134,9.5,0;-12.866,-14.5,0;-11.134,16.5,0;-12.866,-10.5,0;-11.134,10.5,0;-12.866,-13.5,0;-11.134,15.5,0;-12.866,-11.5,0;-11.134,11.5,0;-12.866,-12.5,0;-11.134,14.5,0;-11.134,12.5,0;-11.134,13.5,0;-12,-1,0;-12,1,0;-12,0,0;-13.732,-2,0;-10.2679,2,0;-11,-1.7321,0;-12,-2,0;-12,2,0;-11,0,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-13.366,-21.5,0;-12.366,-21.5,0;-12.866,-22,0;-10.634,23.5,0;-11.634,23.5,0;-11.134,24,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-10.634,3.5,0;-11.634,3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.366,-20.5,0;-13.366,-20.5,0;-11.634,22.5,0;-10.634,22.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-10.634,4.5,0;-11.634,4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.366,-19.5,0;-13.366,-19.5,0;-11.634,21.5,0;-10.634,21.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-10.634,5.5,0;-11.634,5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.366,-18.5,0;-13.366,-18.5,0;-11.634,20.5,0;-10.634,20.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-10.634,6.5,0;-11.634,6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-17.5,0;-13.366,-17.5,0;-11.634,19.5,0;-10.634,19.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-10.634,7.5,0;-11.634,7.5,0;-12.366,-16.5,0;-13.366,-16.5,0;-11.634,18.5,0;-10.634,18.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-10.634,8.5,0;-11.634,8.5,0;-12.366,-15.5,0;-13.366,-15.5,0;-11.634,17.5,0;-10.634,17.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-10.634,9.5,0;-11.634,9.5,0;-12.366,-14.5,0;-13.366,-14.5,0;-11.634,16.5,0;-10.634,16.5,0;-13.366,-10.5,0;-12.366,-10.5,0;-10.634,10.5,0;-11.634,10.5,0;-12.366,-13.5,0;-13.366,-13.5,0;-11.634,15.5,0;-10.634,15.5,0;-13.366,-11.5,0;-12.366,-11.5,0;-10.634,11.5,0;-11.634,11.5,0;-12.366,-12.5,0;-13.366,-12.5,0;-11.634,14.5,0;-10.634,14.5,0;-10.634,12.5,0;-11.634,12.5,0;-11.634,13.5,0;-10.634,13.5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;
DuplicatesChEBI189625_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189625_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189625_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189625_s0.sdf