CompChem-Database: details for selected entry

ChEBI187283 (101717)

FormulaC46H91O8P
MW803.19
InChIKeyGBTXLWIEBYUAPO-GRNVIRBNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds145
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP18.08
logP14.8044
PSA129.17
MR237.878
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-630.34174
PM7_Total_Energy_ev-9425.44422
PM7_Electronic_Energy_ev-114308.30616
PM7_Dipole_Debye4.59419
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.257
PM7_LUMO_Energy_ev-0.377
PM7_COSMO_Area_square_ang900.63
PM7_COSMO_Volue_cubic_ang1169.64
PM7_Electron_Affinity_ev0.377
PM7_Ionization_Energy_ev10.257
PM7_Energy_Gap_ev9.88
PM7_Global_Hardness_ev4.94
PM7_Global_Softness_ev0.20242914979757085
PM7_Chemical_Potential_ev-5.317
PM7_Electronigativity_ev5.317
PM7_Back_Donation_Energy_ev-1.235
PM7_Electrophilicity_ev2.8613855263157895
OPENEYE_Name[(2~{R})-2-henicosanoyloxy-3-phosphonooxy-propyl] docosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChI1/C46H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51)54-46(48)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h44H,3-43H2,1-2H3,(H2,49,50,51)/f/h49-50H
InChI_3D1S/C46H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51)54-46(48)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h44H,3-43H2,1-2H3,(H2,49,50,51)/t44-/m1/s1
AuxInfo1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,36,35,40,39,43,42,41,38,37,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,44,45,46,1,2,47,48,49,50,51,52,54,53,55/E:(49,50,51)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,36,35,40,39,43,42,41,38,37,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,44,45,46,1,2,47,48,50,51,49,52,54,53,55/E:(49,50)/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;s33;s34;s35;s36;s37;s38s39;s40s41;;;s44s45;d1;d2;;;;s1s44;s2s46;s45;d49s50s51s54;s3;s3;s3;s4;s4;s4;s5;s5;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;s50;s51;/rC:;-1.2321,2.5981,0;-11.5981,-13.3564,0;15.4545,-11.2321,0;-.5,-.866,0;-2.0981,3.0981,0;-11.0981,-12.4904,0;14.5884,-10.7321,0;-1,-1.7321,0;-2.5981,2.2321,0;-10.5981,-11.6244,0;13.7224,-10.2321,0;-.134,-2.2321,0;-3.0981,1.366,0;-10.0981,-10.7583,0;12.8564,-9.7321,0;.7321,-2.7321,0;-3.5981,.5,0;-9.5981,-9.8923,0;11.9904,-9.2321,0;1.5981,-3.2321,0;-4.0981,-.366,0;-9.0981,-9.0263,0;11.1243,-8.7321,0;2.4641,-3.7321,0;-4.5981,-1.2321,0;-8.5981,-8.1603,0;10.2583,-8.2321,0;3.3301,-4.2321,0;-5.0981,-2.0981,0;-8.0981,-7.2942,0;9.3923,-7.7321,0;4.1962,-4.7321,0;-5.5981,-2.9641,0;-7.5981,-6.4282,0;8.5263,-7.2321,0;5.0622,-5.2321,0;-6.0981,-3.8301,0;-7.0981,-5.5622,0;7.6603,-6.7321,0;5.9282,-5.7321,0;-6.5981,-4.6962,0;6.7942,-6.2321,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;-.366,3.0981,0;1.5,4.3301,0;2,5.1962,0;-11.1651,-13.6064,0;-12.0311,-13.1064,0;-11.8481,-13.7894,0;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-.067,-1.116,0;-.933,-.616,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-11.5311,-12.2404,0;-10.6651,-12.7404,0;14.3384,-11.1651,0;14.8384,-10.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-2.1651,1.9821,0;-3.0311,2.4821,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;13.4724,-10.6651,0;13.9724,-9.799,0;.116,-1.799,0;-.384,-2.6651,0;-2.6651,1.116,0;-3.5311,1.616,0;-10.5311,-10.5083,0;-9.6651,-11.0083,0;12.6064,-10.1651,0;13.1064,-9.299,0;.9821,-2.299,0;.4821,-3.1651,0;-3.1651,.25,0;-4.0311,.75,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;11.7404,-9.6651,0;12.2404,-8.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;-3.6651,-.616,0;-4.5311,-.116,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;10.8743,-9.1651,0;11.3743,-8.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;10.0083,-8.6651,0;10.5083,-7.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;9.1423,-8.1651,0;9.6423,-7.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;8.2763,-7.6651,0;8.7763,-6.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;-5.6651,-4.0801,0;-6.5311,-3.5801,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;7.4102,-7.1651,0;7.9103,-6.299,0;6.1782,-5.299,0;5.6782,-6.1651,0;-6.1651,-4.9462,0;-7.0311,-4.4461,0;6.5442,-6.6651,0;7.0442,-5.799,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;3.299,4.9462,0;.701,5.4462,0;
DuplicatesChEBI187283
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187283.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187283.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187283.sdf