CompChem-Database: details for selected entry

ChEBI185702 (100301)

FormulaC45H89O8P
MW789.17
InChIKeyURIYDEYHGMHXGX-GMPCDCHFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds142
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP17.59
logP14.4143
PSA129.17
MR233.071
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-623.94112
PM7_Total_Energy_ev-9275.40612
PM7_Electronic_Energy_ev-111919.27005
PM7_Dipole_Debye2.58682
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.243
PM7_LUMO_Energy_ev-0.389
PM7_COSMO_Area_square_ang863.58
PM7_COSMO_Volue_cubic_ang1144.4
PM7_Electron_Affinity_ev0.389
PM7_Ionization_Energy_ev10.243
PM7_Energy_Gap_ev9.854
PM7_Global_Hardness_ev4.927
PM7_Global_Softness_ev0.20296326364927947
PM7_Chemical_Potential_ev-5.316
PM7_Electronigativity_ev5.316
PM7_Back_Donation_Energy_ev-1.23175
PM7_Electrophilicity_ev2.8678563020093364
OPENEYE_Name[(1~{R})-1-(icosanoyloxymethyl)-2-phosphonooxy-ethyl] docosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI1/C45H89O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H2,48,49,50)/f/h48-49H
InChI_3D1S/C45H89O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H2,48,49,50)/t43-/m1/s1
AuxInfo1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,36,35,40,39,42,41,37,38,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,43,44,45,1,2,46,47,48,49,50,51,53,52,54/E:(48,49,50)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,36,35,40,39,42,41,37,38,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,43,44,45,1,2,46,47,49,50,48,51,53,52,54/E:(48,49)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35s37;s36;s38;s40s41;;;s43s44;d1;d2;;;;s1s43;s2s45;s44;d48s49s50s53;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;s49;s50;/rC:;-1.634,2.366,0;13.7224,-10.2321,0;-1.634,23.366,0;-.5,-.866,0;-1.634,3.366,0;12.8564,-9.7321,0;-1.634,22.366,0;-1,-1.7321,0;-1.634,4.366,0;11.9904,-9.2321,0;-1.634,21.366,0;-.134,-2.2321,0;-1.634,5.366,0;11.1244,-8.7321,0;-1.634,20.366,0;.7321,-2.7321,0;-1.634,6.366,0;10.2583,-8.2321,0;-1.634,19.366,0;1.5981,-3.2321,0;-1.634,7.366,0;9.3923,-7.7321,0;-1.634,18.366,0;2.4641,-3.7321,0;-1.634,8.366,0;8.5263,-7.2321,0;-1.634,17.366,0;3.3301,-4.2321,0;-1.634,9.366,0;7.6603,-6.7321,0;-1.634,16.366,0;4.1962,-4.7321,0;-1.634,10.366,0;6.7942,-6.2321,0;-1.634,15.366,0;5.0622,-5.2321,0;-1.634,11.366,0;5.9282,-5.7321,0;-1.634,14.366,0;-1.634,12.366,0;-1.634,13.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-4.5,.866,0;-5.5,.866,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;-1.134,23.366,0;-2.134,23.366,0;-1.634,23.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;12.6064,-10.1651,0;13.1064,-9.299,0;-2.134,22.366,0;-1.134,22.366,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-1.134,4.366,0;-2.134,4.366,0;11.7404,-9.6651,0;12.2404,-8.799,0;-2.134,21.366,0;-1.134,21.366,0;.116,-1.799,0;-.384,-2.6651,0;-1.134,5.366,0;-2.134,5.366,0;10.8744,-9.1651,0;11.3744,-8.299,0;-2.134,20.366,0;-1.134,20.366,0;.9821,-2.299,0;.4821,-3.1651,0;-1.134,6.366,0;-2.134,6.366,0;10.0083,-8.6651,0;10.5083,-7.799,0;-2.134,19.366,0;-1.134,19.366,0;1.8481,-2.799,0;1.3481,-3.6651,0;-1.134,7.366,0;-2.134,7.366,0;9.1423,-8.1651,0;9.6423,-7.299,0;-2.134,18.366,0;-1.134,18.366,0;2.7141,-3.299,0;2.2141,-4.1651,0;-1.134,8.366,0;-2.134,8.366,0;8.2763,-7.6651,0;8.7763,-6.799,0;-2.134,17.366,0;-1.134,17.366,0;3.5801,-3.799,0;3.0801,-4.6651,0;-1.134,9.366,0;-2.134,9.366,0;7.4103,-7.1651,0;7.9103,-6.299,0;-2.134,16.366,0;-1.134,16.366,0;4.4462,-4.299,0;3.9462,-5.1651,0;-1.134,10.366,0;-2.134,10.366,0;6.5442,-6.6651,0;7.0442,-5.799,0;-2.134,15.366,0;-1.134,15.366,0;5.3122,-4.799,0;4.8122,-5.6651,0;-1.134,11.366,0;-2.134,11.366,0;5.6782,-6.1651,0;6.1782,-5.299,0;-2.134,14.366,0;-1.134,14.366,0;-1.134,12.366,0;-2.134,12.366,0;-2.134,13.366,0;-1.134,13.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,-.384,0;-5.067,2.116,0;
DuplicatesChEBI185702
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185702.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185702.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185702.sdf