CompChem-Database: details for selected entry

ChEBI189621 (103816)

FormulaC62H118O6
MW959.61
InChIKeyRPXMAWRKYPWUDX-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms186
Number_Heavy_Atoms68
Number_Rings0
Number_Bonds185
Rotat_Bonds60
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP24.85
logP20.4956
PSA78.9
MR303.529
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-531.17883
PM7_Total_Energy_ev-10987.41276
PM7_Electronic_Energy_ev-153159.78036
PM7_Dipole_Debye3.50877
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.654
PM7_LUMO_Energy_ev0.826
PM7_COSMO_Area_square_ang1119.39
PM7_COSMO_Volue_cubic_ang1452.2
PM7_Electron_Affinity_ev-0.826
PM7_Ionization_Energy_ev9.654
PM7_Energy_Gap_ev10.48
PM7_Global_Hardness_ev5.24
PM7_Global_Softness_ev0.19083969465648856
PM7_Chemical_Potential_ev-4.414
PM7_Electronigativity_ev4.414
PM7_Back_Donation_Energy_ev-1.31
PM7_Electrophilicity_ev1.8591026717557253
OPENEYE_Name[(2~{S})-2-icosanoyloxy-3-[(~{Z})-nonadec-9-enoyl]oxy-propyl] icosanoate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=CCCCCCCCCC
InChI1/C62H118O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h30,33,59H,4-29,31-32,34-58H2,1-3H3
InChI_3D1S/C62H118O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h30,33,59H,4-29,31-32,34-58H2,1-3H3/b33-30-/t59-/m1/s1
AuxInfo1/0/N:7,8,6,15,16,14,23,24,22,31,32,30,38,39,37,42,43,34,46,47,26,50,51,18,54,55,10,58,59,2,56,57,1,52,53,9,48,49,17,44,45,25,40,41,33,35,36,27,28,29,19,20,21,11,12,13,60,61,62,3,4,5,63,64,65,66,67,68/rA:186cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25s27;s26;s28;s29;s30s34;s31;s32;s35;s36;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54s56;s55s57;;;s60s61;d3;d4;d5;s3s60;s4s61;s5s62;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;/rC:;-.5,-.866,0;-4,6.9282,0;1,8.6603,0;-2.366,9.2942,0;4,-8.6603,0;20,8.6602,0;-2.366,28.2942,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;2,8.6603,0;-2.366,10.2942,0;3.5,-7.7942,0;19,8.6602,0;-2.366,27.2942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3,8.6603,0;-2.366,11.2942,0;3,-6.9282,0;18,8.6602,0;-2.366,26.2942,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;4,8.6603,0;-2.366,12.2942,0;2.5,-6.0622,0;17,8.6602,0;-2.366,25.2942,0;-2,3.4641,0;1.5,-4.3301,0;5,8.6603,0;-2.366,13.2942,0;2,-5.1962,0;16,8.6602,0;-2.366,24.2942,0;6,8.6603,0;-2.366,14.2942,0;15,8.6602,0;-2.366,23.2942,0;7,8.6603,0;-2.366,15.2942,0;14,8.6602,0;-2.366,22.2942,0;8,8.6603,0;-2.366,16.2942,0;13,8.6602,0;-2.366,21.2942,0;9,8.6603,0;-2.366,17.2942,0;12,8.6602,0;-2.366,20.2942,0;10,8.6603,0;-2.366,18.2942,0;11,8.6602,0;-2.366,19.2942,0;-2.5,7.7942,0;-.5,7.7942,0;-1.5,7.7942,0;-5,6.9282,0;.5,9.5263,0;-3.2321,8.7942,0;-3.5,7.7942,0;.5,7.7942,0;-1.5,8.7942,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;20,9.1602,0;20,8.1602,0;20.5,8.6602,0;-2.866,28.2942,0;-1.866,28.2942,0;-2.366,28.7942,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-3.933,5.8122,0;-3.067,6.3122,0;2,9.1603,0;2,8.1603,0;-2.866,10.2942,0;-1.866,10.2942,0;3.067,-8.0442,0;3.933,-7.5442,0;19,8.1602,0;19,9.1602,0;-1.866,27.2942,0;-2.866,27.2942,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-3.433,4.9462,0;-2.567,5.4462,0;3,9.1603,0;3,8.1603,0;-2.866,11.2942,0;-1.866,11.2942,0;2.567,-7.1782,0;3.433,-6.6782,0;18,8.1602,0;18,9.1602,0;-1.866,26.2942,0;-2.866,26.2942,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;4,9.1603,0;4,8.1603,0;-2.866,12.2942,0;-1.866,12.2942,0;2.067,-6.3122,0;2.933,-5.8122,0;17,8.1602,0;17,9.1602,0;-1.866,25.2942,0;-2.866,25.2942,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;5,9.1603,0;5,8.1603,0;-2.866,13.2942,0;-1.866,13.2942,0;1.567,-5.4462,0;2.433,-4.9462,0;16,8.1602,0;16,9.1602,0;-1.866,24.2942,0;-2.866,24.2942,0;6,9.1603,0;6,8.1603,0;-2.866,14.2942,0;-1.866,14.2942,0;15,8.1602,0;15,9.1602,0;-1.866,23.2942,0;-2.866,23.2942,0;7,9.1603,0;7,8.1603,0;-2.866,15.2942,0;-1.866,15.2942,0;14,8.1602,0;14,9.1602,0;-1.866,22.2942,0;-2.866,22.2942,0;8,9.1603,0;8,8.1603,0;-2.866,16.2942,0;-1.866,16.2942,0;13,8.1602,0;13,9.1602,0;-1.866,21.2942,0;-2.866,21.2942,0;9,9.1603,0;9,8.1603,0;-2.866,17.2942,0;-1.866,17.2942,0;12,8.1602,0;12,9.1602,0;-1.866,20.2942,0;-2.866,20.2942,0;10,9.1603,0;10,8.1603,0;-2.866,18.2942,0;-1.866,18.2942,0;11,8.1602,0;11,9.1602,0;-1.866,19.2942,0;-2.866,19.2942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;-1.5,7.2942,0;
DuplicatesChEBI189621
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189621.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189621.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189621.sdf