CompChem-Database: details for selected entry

ChEBI186082_s0 (100645)

FormulaC45H85O10P
MW817.13
InChIKeyGATLYFXCUYCHPX-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds140
Rotat_Bonds48
Unbranched_Chain19
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP13.19
logP12.1735
PSA158.63
MR234.37
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-635.21398
PM7_Total_Energy_ev-9809.50711
PM7_Electronic_Energy_ev-124988.94275
PM7_Dipole_Debye5.66825
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.615
PM7_LUMO_Energy_ev-0.404
PM7_COSMO_Area_square_ang857.83
PM7_COSMO_Volue_cubic_ang1124.15
PM7_Electron_Affinity_ev0.404
PM7_Ionization_Energy_ev9.615
PM7_Energy_Gap_ev9.211
PM7_Global_Hardness_ev4.6055
PM7_Global_Softness_ev0.21713169037020955
PM7_Chemical_Potential_ev-5.0095
PM7_Electronigativity_ev5.0095
PM7_Back_Donation_Energy_ev-1.151375
PM7_Electrophilicity_ev2.724469682987732
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-nonadec-9-enoyl]oxy-ethyl] (~{Z})-icos-11-enoate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C45H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19-20,22,42-43,46-47H,3-16,18,21,23-41H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C45H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19-20,22,42-43,46-47H,3-16,18,21,23-41H2,1-2H3,(H,50,51)/b19-17-,22-20-/t42-,43+/m0/s1
AuxInfo1/1/N:7,8,15,16,23,24,31,32,34,38,26,35,18,27,10,19,3,11,4,2,12,1,20,9,28,17,36,25,39,33,37,29,30,21,22,13,14,40,42,41,43,44,45,5,6,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:7,8,15,16,23,24,31,32,34,38,26,35,18,27,10,19,3,11,4,2,12,1,20,9,28,17,36,25,39,33,37,29,30,21,22,13,14,40,42,41,43,44,45,5,6,49,50,46,47,51,48,52,54,55,53,56/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s3;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26s31;s27;s28;s30;s32s35;s36s37;;;;;s40s42;s41s43;d5;d6;;s40;s44;;s5s41;s6s45;s42;s43;d48s51s54s55;s1;s2;s3;s4;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;s45;s49;s50;s51;/rC:;-.5,-.866,0;5.8923,15.5263,0;5.8923,14.5263,0;-4,6.9282,0;-2.7679,9.5263,0;10.2583,9.9641,0;4,-8.6603,0;-.5,.866,0;6.7583,16.0263,0;0,-1.7321,0;5.0263,14.0263,0;-3.5,6.0622,0;-1.9019,10.0263,0;9.7583,10.8301,0;3.5,-7.7942,0;-1,1.7321,0;7.2583,15.1603,0;.5,-2.5981,0;4.1603,13.5263,0;-3,5.1962,0;-1.0359,10.5263,0;9.2583,11.6961,0;3,-6.9282,0;-1.5,2.5981,0;7.7583,14.2942,0;1,-3.4641,0;3.2942,13.0263,0;-2.5,4.3301,0;-.1699,11.0263,0;8.7583,12.5622,0;2.5,-6.0622,0;-2,3.4641,0;8.2583,13.4282,0;1.5,-4.3301,0;2.4282,12.5263,0;.6962,11.5263,0;2,-5.1962,0;1.5622,12.0263,0;-2.5359,14.1244,0;-4,8.6603,0;-4.268,13.1244,0;-5,10.3923,0;-3.4019,13.6244,0;-4.5,9.5263,0;-5,6.9282,0;-2.7679,8.5263,0;-6.5,12.9904,0;-1.6699,14.6244,0;-3.9019,14.4904,0;-6.866,11.6244,0;-3.5,7.7942,0;-3.634,10.0263,0;-5.134,12.6244,0;-5.5,11.2583,0;-6,12.1244,0;.5,0,0;-1,-.866,0;5.4593,15.7763,0;6.3253,14.2763,0;9.8253,9.7141,0;10.6913,10.2141,0;10.5083,9.5311,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.067,1.116,0;-.933,.616,0;7.1913,16.2763,0;6.5083,16.4593,0;.433,-1.4821,0;-.433,-1.9821,0;4.7763,14.4593,0;5.2763,13.5933,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.6519,9.5933,0;-2.1519,10.4593,0;10.1913,11.0801,0;9.3253,10.5801,0;3.067,-8.0442,0;3.933,-7.5442,0;-.567,1.9821,0;-1.433,1.4821,0;6.8253,14.9103,0;7.6913,15.4103,0;.933,-2.3481,0;.067,-2.8481,0;3.9103,13.9593,0;4.4103,13.0933,0;-3.433,4.9462,0;-2.567,5.4462,0;-.7859,10.0933,0;-1.2859,10.9593,0;9.6913,11.9461,0;8.8253,11.4461,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.067,2.8481,0;-1.933,2.3481,0;7.3253,14.0442,0;8.1913,14.5442,0;1.433,-3.2141,0;.567,-3.7141,0;3.0442,13.4593,0;3.5442,12.5933,0;-2.933,4.0801,0;-2.067,4.5801,0;.0801,10.5933,0;-.4199,11.4593,0;9.1913,12.8122,0;8.3253,12.3122,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.567,3.7141,0;-2.433,3.2141,0;7.8253,13.1782,0;8.6913,13.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.1782,12.9593,0;2.6782,12.0933,0;.9462,11.0933,0;.4462,11.9593,0;1.567,-5.4462,0;2.433,-4.9462,0;1.3122,12.4593,0;1.8122,11.5933,0;-2.2859,13.6913,0;-2.7859,14.5574,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.518,13.5574,0;-4.018,12.6913,0;-4.567,10.6423,0;-5.433,10.1423,0;-3.1519,13.1913,0;-4.933,9.2763,0;-1.2369,14.3744,0;-3.6519,14.9234,0;-7.299,11.8744,0;
DuplicatesChEBI186082_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186082_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186082_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186082_s0.sdf