CompChem-Database: details for selected entry

ChEBI185773_s0 (100368)

FormulaC45H87O9P
MW803.15
InChIKeyINMOCSKXUAFDOI-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds141
Rotat_Bonds48
Unbranched_Chain22
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP14.25
logP12.9945
PSA141.56
MR234.17
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-594.48986
PM7_Total_Energy_ev-9540.8524
PM7_Electronic_Energy_ev-120904.65351
PM7_Dipole_Debye5.21045
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.087
PM7_LUMO_Energy_ev-0.376
PM7_COSMO_Area_square_ang854.4
PM7_COSMO_Volue_cubic_ang1150.04
PM7_Electron_Affinity_ev0.376
PM7_Ionization_Energy_ev9.087
PM7_Energy_Gap_ev8.711
PM7_Global_Hardness_ev4.3555
PM7_Global_Softness_ev0.22959476523935254
PM7_Chemical_Potential_ev-4.7315
PM7_Electronigativity_ev4.7315
PM7_Back_Donation_Energy_ev-1.088875
PM7_Electrophilicity_ev2.5699795947652393
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-icos-1-enoxy]ethyl] (~{Z})-nonadec-9-enoate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C45H87O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-51-41-44(42-53-55(49,50)52-40-43(47)39-46)54-45(48)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h20,23,36,38,43-44,46-47H,3-19,21-22,24-35,37,39-42H2,1-2H3,(H,49,50)/f/h49H
InChI_3D1S/C45H87O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-51-41-44(42-53-55(49,50)52-40-43(47)39-46)54-45(48)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h20,23,36,38,43-44,46-47H,3-19,21-22,24-35,37,39-42H2,1-2H3,(H,49,50)/b23-20-,38-36-/t43-,44+/m0/s1
AuxInfo1/1/N:7,6,13,12,19,18,25,24,30,29,32,27,34,21,36,15,38,9,39,2,37,35,1,33,8,31,14,28,20,22,26,16,23,10,17,3,11,4,40,42,41,43,44,45,5,48,49,46,47,50,51,53,54,52,55/E:(49,50)/F:7,6,13,12,19,18,25,24,30,29,32,27,34,21,36,15,38,9,39,2,37,35,1,33,8,31,14,28,20,22,26,16,23,10,17,3,11,4,40,42,41,43,44,45,5,48,49,46,50,47,51,53,54,52,55/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21;s22;s24s27;s25;s28;s30;s31;s32;s33;s34;s35;s36;s37s38;;;;;s40s42;s41s43;d5;;s40;s44;;s4s41;s5s45;s42;s43;d47s50s53s54;s1;s2;s3;s4;s6;s6;s6;s7;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;s45;s48;s49;s50;/rC:;-.5,-.866,0;-2.9019,10.2942,0;-3.7679,9.7942,0;-4,6.9282,0;4,-8.6603,0;-2.9019,28.2942,0;-.5,.866,0;0,-1.7321,0;-2.9019,11.2942,0;-3.5,6.0622,0;3.5,-7.7942,0;-2.9019,27.2942,0;-1,1.7321,0;.5,-2.5981,0;-2.9019,12.2942,0;-3,5.1962,0;3,-6.9282,0;-2.9019,26.2942,0;-1.5,2.5981,0;1,-3.4641,0;-2.9019,13.2942,0;-2.5,4.3301,0;2.5,-6.0622,0;-2.9019,25.2942,0;-2,3.4641,0;1.5,-4.3301,0;-2.9019,14.2942,0;2,-5.1962,0;-2.9019,24.2942,0;-2.9019,15.2942,0;-2.9019,23.2942,0;-2.9019,16.2942,0;-2.9019,22.2942,0;-2.9019,17.2942,0;-2.9019,21.2942,0;-2.9019,18.2942,0;-2.9019,20.2942,0;-2.9019,19.2942,0;-6.0981,2.8301,0;-4.634,8.2942,0;-7.0981,4.5622,0;-6.366,7.2942,0;-6.5981,3.6962,0;-5.5,7.7942,0;-3.5,7.7942,0;-8.9641,5.7942,0;-5.5981,1.9641,0;-7.4641,3.1962,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-7.5981,5.4282,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-1,-.866,0;-2.4689,10.0442,0;-4.201,10.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-2.4019,28.2942,0;-3.4019,28.2942,0;-2.9019,28.7942,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.4019,11.2942,0;-3.4019,11.2942,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;-3.4019,27.2942,0;-2.4019,27.2942,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.4019,12.2942,0;-3.4019,12.2942,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;-3.4019,26.2942,0;-2.4019,26.2942,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.4019,13.2942,0;-3.4019,13.2942,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-3.4019,25.2942,0;-2.4019,25.2942,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.4019,14.2942,0;-3.4019,14.2942,0;1.567,-5.4462,0;2.433,-4.9462,0;-3.4019,24.2942,0;-2.4019,24.2942,0;-2.4019,15.2942,0;-3.4019,15.2942,0;-3.4019,23.2942,0;-2.4019,23.2942,0;-2.4019,16.2942,0;-3.4019,16.2942,0;-3.4019,22.2942,0;-2.4019,22.2942,0;-2.4019,17.2942,0;-3.4019,17.2942,0;-3.4019,21.2942,0;-2.4019,21.2942,0;-2.4019,18.2942,0;-3.4019,18.2942,0;-3.4019,20.2942,0;-2.4019,20.2942,0;-2.4019,19.2942,0;-3.4019,19.2942,0;-5.6651,3.0801,0;-6.5311,2.5801,0;-4.884,8.7272,0;-4.384,7.8612,0;-7.5311,4.3122,0;-6.6651,4.8122,0;-6.116,6.8612,0;-6.616,7.7272,0;-6.1651,3.9462,0;-5.75,8.2272,0;-5.0981,1.9641,0;-7.4641,2.6962,0;-9.0981,7.1603,0;
DuplicatesChEBI185773_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185773_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185773_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185773_s0.sdf