CompChem-Database: details for selected entry

ChEBI189620 (103815)

FormulaC58H112O6
MW905.52
InChIKeyJBMDCQTTXDFBLA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms176
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds175
Rotat_Bonds57
Unbranched_Chain20
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP23.93
logP19.1592
PSA78.9
MR284.775
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-538.51401
PM7_Total_Energy_ev-10415.25628
PM7_Electronic_Energy_ev-151828.41623
PM7_Dipole_Debye2.75975
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.632
PM7_LUMO_Energy_ev0.863
PM7_COSMO_Area_square_ang1002.16
PM7_COSMO_Volue_cubic_ang1385.13
PM7_Electron_Affinity_ev-0.863
PM7_Ionization_Energy_ev10.632
PM7_Energy_Gap_ev11.495
PM7_Global_Hardness_ev5.7475
PM7_Global_Softness_ev0.17398869073510223
PM7_Chemical_Potential_ev-4.8845
PM7_Electronigativity_ev4.8845
PM7_Back_Donation_Energy_ev-1.436875
PM7_Electrophilicity_ev2.075540691605046
OPENEYE_Name[(2~{R})-2-henicosanoyloxy-3-tridecanoyloxy-propyl] henicosanoate
SMILESC(=O)(CCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC
InChI1/C58H112O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h55H,4-54H2,1-3H3
InChI_3D1S/C58H112O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h55H,4-54H2,1-3H3/t55-/m1/s1
AuxInfo1/0/N:5,6,4,11,12,10,17,18,16,23,24,22,29,30,28,35,36,34,40,41,37,44,45,48,49,52,53,54,55,50,51,46,47,42,43,38,39,31,32,33,25,26,27,19,20,21,13,14,15,7,8,9,56,57,58,1,2,3,59,60,61,62,63,64/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s34;s32;s33;s35;s36;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50s52;s51s53;;;s56s57;d1;d2;d3;s1s56;s2s57;s3s58;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;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;/rC:;1,5.1962,0;-1.2321,2.5981,0;-6,-10.3923,0;-19,5.1961,0;-11.5981,-13.3564,0;-.5,-.866,0;0,5.1962,0;-2.0981,3.0981,0;-5.5,-9.5263,0;-18,5.1961,0;-11.0981,-12.4904,0;-1,-1.7321,0;-1,5.1962,0;-2.5981,2.2321,0;-5,-8.6603,0;-17,5.1961,0;-10.5981,-11.6244,0;-1.5,-2.5981,0;-2,5.1962,0;-3.0981,1.366,0;-4.5,-7.7942,0;-16,5.1961,0;-10.0981,-10.7583,0;-2,-3.4641,0;-3,5.1962,0;-3.5981,.5,0;-4,-6.9282,0;-15,5.1961,0;-9.5981,-9.8923,0;-2.5,-4.3301,0;-4,5.1962,0;-4.0981,-.366,0;-3.5,-6.0622,0;-14,5.1961,0;-9.0981,-9.0263,0;-3,-5.1962,0;-5,5.1962,0;-4.5981,-1.2321,0;-13,5.1961,0;-8.5981,-8.1603,0;-6,5.1962,0;-5.0981,-2.0981,0;-12,5.1961,0;-8.0981,-7.2942,0;-7,5.1962,0;-5.5981,-2.9641,0;-11,5.1961,0;-7.5981,-6.4282,0;-8,5.1962,0;-6.0981,-3.8301,0;-10,5.1961,0;-7.0981,-5.5622,0;-9,5.1962,0;-6.5981,-4.6962,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;1.5,6.0622,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-19,5.6961,0;-19,4.6961,0;-19.5,5.1961,0;-11.1651,-13.6064,0;-12.0311,-13.1064,0;-11.8481,-13.7894,0;-.933,-.616,0;-.067,-1.116,0;0,5.6962,0;0,4.6962,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-18,4.6961,0;-18,5.6961,0;-11.5311,-12.2404,0;-10.6651,-12.7404,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1,5.6962,0;-1,4.6962,0;-2.1651,1.9821,0;-3.0311,2.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-17,4.6961,0;-17,5.6961,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2,5.6962,0;-2,4.6962,0;-2.6651,1.116,0;-3.5311,1.616,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-16,4.6961,0;-16,5.6961,0;-10.5311,-10.5083,0;-9.6651,-11.0083,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3,5.6962,0;-3,4.6962,0;-3.1651,.25,0;-4.0311,.75,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-15,4.6961,0;-15,5.6961,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4,5.6962,0;-4,4.6962,0;-3.6651,-.616,0;-4.5311,-.116,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-14,4.6961,0;-14,5.6961,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5,5.6962,0;-5,4.6962,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-13,4.6961,0;-13,5.6961,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;-6,5.6962,0;-6,4.6962,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-12,4.6961,0;-12,5.6961,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;-7,5.6962,0;-7,4.6962,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-11,4.6961,0;-11,5.6961,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-8,5.6962,0;-8,4.6962,0;-5.6651,-4.0801,0;-6.5311,-3.5801,0;-10,4.6961,0;-10,5.6961,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;-9,5.6962,0;-9,4.6962,0;-6.1651,-4.9462,0;-7.0311,-4.4461,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;
DuplicatesChEBI189620
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189620.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189620.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189620.sdf