CompChem-Database: details for selected entry

ChEBI185874_s0 (100457)

FormulaC45H87O10P
MW819.15
InChIKeyOUSXEXJQVSAIMM-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds142
Rotat_Bonds49
Unbranched_Chain20
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP14.25
logP12.3975
PSA158.63
MR234.844
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-668.12007
PM7_Total_Energy_ev-9837.16625
PM7_Electronic_Energy_ev-139860.05475
PM7_Dipole_Debye6.78933
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.648
PM7_LUMO_Energy_ev-0.378
PM7_COSMO_Area_square_ang740.32
PM7_COSMO_Volue_cubic_ang1192.34
PM7_Electron_Affinity_ev0.378
PM7_Ionization_Energy_ev9.648
PM7_Energy_Gap_ev9.27
PM7_Global_Hardness_ev4.635
PM7_Global_Softness_ev0.21574973031283712
PM7_Chemical_Potential_ev-5.013
PM7_Electronigativity_ev5.013
PM7_Back_Donation_Energy_ev-1.15875
PM7_Electrophilicity_ev2.71091359223301
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] henicosanoate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCC/C=CCCCCCCCC
InChI1/C45H87O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h18,22,42-43,46-47H,3-17,19-21,23-41H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C45H87O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h18,22,42-43,46-47H,3-17,19-21,23-41H2,1-2H3,(H,50,51)/b22-18-/t42-,43+/m0/s1
AuxInfo1/1/N:6,5,12,11,18,17,24,23,28,26,30,20,32,14,34,8,36,2,38,39,37,1,35,7,33,13,31,19,29,25,27,21,22,15,16,9,10,40,42,41,43,44,45,3,4,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:6,5,12,11,18,17,24,23,28,26,30,20,32,14,34,8,36,2,38,39,37,1,35,7,33,13,31,19,29,25,27,21,22,15,16,9,10,40,42,41,43,44,45,3,4,49,50,46,47,51,48,52,54,55,53,56/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s23;s22;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;;;s40s42;s41s43;d3;d4;;s40;s44;;s3s41;s4s45;s42;s43;d48s51s54s55;s1;s2;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;s45;s49;s50;s51;/rC:;-.5,-.866,0;-4,6.9282,0;-2.366,9.2942,0;-8.5,-.866,0;-2.366,29.2942,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-2.366,10.2942,0;-7.5,-.866,0;-2.366,28.2942,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-2.366,11.2942,0;-6.5,-.866,0;-2.366,27.2942,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-2.366,12.2942,0;-5.5,-.866,0;-2.366,26.2942,0;-2,3.4641,0;-4.5,-.866,0;-2.366,13.2942,0;-2.366,25.2942,0;-2.366,14.2942,0;-2.366,24.2942,0;-2.366,15.2942,0;-2.366,23.2942,0;-2.366,16.2942,0;-2.366,22.2942,0;-2.366,17.2942,0;-2.366,21.2942,0;-2.366,18.2942,0;-2.366,20.2942,0;-2.366,19.2942,0;1.5,11.7942,0;-2.5,7.7942,0;1.5,9.7942,0;-.5,7.7942,0;1.5,10.7942,0;-1.5,7.7942,0;-5,6.9282,0;-3.2321,8.7942,0;2.5,7.7942,0;1.5,12.7942,0;2.5,10.7942,0;1.5,6.7942,0;-3.5,7.7942,0;-1.5,8.7942,0;1.5,8.7942,0;.5,7.7942,0;1.5,7.7942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-2.866,29.2942,0;-1.866,29.2942,0;-2.366,29.7942,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-2.866,10.2942,0;-1.866,10.2942,0;-7.5,-.366,0;-7.5,-1.366,0;-1.866,28.2942,0;-2.866,28.2942,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.866,11.2942,0;-1.866,11.2942,0;-6.5,-.366,0;-6.5,-1.366,0;-1.866,27.2942,0;-2.866,27.2942,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.866,12.2942,0;-1.866,12.2942,0;-5.5,-.366,0;-5.5,-1.366,0;-1.866,26.2942,0;-2.866,26.2942,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;-2.866,13.2942,0;-1.866,13.2942,0;-1.866,25.2942,0;-2.866,25.2942,0;-2.866,14.2942,0;-1.866,14.2942,0;-1.866,24.2942,0;-2.866,24.2942,0;-2.866,15.2942,0;-1.866,15.2942,0;-1.866,23.2942,0;-2.866,23.2942,0;-2.866,16.2942,0;-1.866,16.2942,0;-1.866,22.2942,0;-2.866,22.2942,0;-2.866,17.2942,0;-1.866,17.2942,0;-1.866,21.2942,0;-2.866,21.2942,0;-2.866,18.2942,0;-1.866,18.2942,0;-1.866,20.2942,0;-2.866,20.2942,0;-2.866,19.2942,0;-1.866,19.2942,0;1,11.7942,0;2,11.7942,0;-2.5,7.2942,0;-2.5,8.2942,0;2,9.7942,0;1,9.7942,0;-.5,8.2942,0;-.5,7.2942,0;1,10.7942,0;-1.5,7.2942,0;1.067,13.0442,0;2.75,11.2272,0;1.933,6.5442,0;
DuplicatesChEBI185874_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185874_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185874_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185874_s0.sdf