CompChem-Database: details for selected entry

ChEBI186284_s0 (100829)

FormulaC46H89O10P
MW833.18
InChIKeyVULMKIJGYBLJCL-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds145
Rotat_Bonds50
Unbranched_Chain20
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP14.74
logP12.7876
PSA158.63
MR239.651
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-673.60801
PM7_Total_Energy_ev-9987.3499
PM7_Electronic_Energy_ev-137190.33958
PM7_Dipole_Debye4.52455
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.669
PM7_LUMO_Energy_ev-0.719
PM7_COSMO_Area_square_ang834.67
PM7_COSMO_Volue_cubic_ang1202.22
PM7_Electron_Affinity_ev0.719
PM7_Ionization_Energy_ev9.669
PM7_Energy_Gap_ev8.95
PM7_Global_Hardness_ev4.475
PM7_Global_Softness_ev0.22346368715083798
PM7_Chemical_Potential_ev-5.194
PM7_Electronigativity_ev5.194
PM7_Back_Donation_Energy_ev-1.11875
PM7_Electrophilicity_ev3.0142610055865924
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-nonadec-9-enoyl]oxy-ethyl] henicosanoate
SMILESC(=CCCCCCCCCC)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=CCCCCCCCCC
InChI1/C46H89O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h20,23,43-44,47-48H,3-19,21-22,24-42H2,1-2H3,(H,51,52)/f/h51H
InChI_3D1S/C46H89O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h20,23,43-44,47-48H,3-19,21-22,24-42H2,1-2H3,(H,51,52)/b23-20-/t43-,44+/m0/s1
AuxInfo1/1/N:6,5,12,11,18,17,24,23,29,28,31,26,33,20,35,14,37,8,39,2,40,38,1,36,7,34,13,32,19,30,25,27,21,22,15,16,9,10,41,43,42,44,45,46,3,4,50,51,47,48,49,52,53,55,56,54,57/E:(51,52)/F:6,5,12,11,18,17,24,23,29,28,31,26,33,20,35,14,37,8,39,2,40,38,1,36,7,34,13,32,19,30,25,27,21,22,15,16,9,10,41,43,42,44,45,46,3,4,50,51,47,48,52,49,53,55,56,54,57/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23s26;s24;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;;;s41s43;s42s44;d3;d4;;s41;s45;;s3s42;s4s46;s43;s44;d49s52s55s56;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;s44;s45;s46;s50;s51;s52;/rC:;-.5,-.866,0;-4,6.9282,0;-2.366,9.2942,0;4,-8.6603,0;-2.366,29.2942,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-2.366,10.2942,0;3.5,-7.7942,0;-2.366,28.2942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-2.366,11.2942,0;3,-6.9282,0;-2.366,27.2942,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2.366,12.2942,0;2.5,-6.0622,0;-2.366,26.2942,0;-2,3.4641,0;1.5,-4.3301,0;-2.366,13.2942,0;2,-5.1962,0;-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;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-2.866,29.2942,0;-1.866,29.2942,0;-2.366,29.7942,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-3.933,5.8122,0;-3.067,6.3122,0;-2.866,10.2942,0;-1.866,10.2942,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.866,28.2942,0;-2.866,28.2942,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.866,11.2942,0;-1.866,11.2942,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.866,27.2942,0;-2.866,27.2942,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.866,12.2942,0;-1.866,12.2942,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.866,26.2942,0;-2.866,26.2942,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.866,13.2942,0;-1.866,13.2942,0;1.567,-5.4462,0;2.433,-4.9462,0;-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;
DuplicatesChEBI186284_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186284_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186284_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186284_s0.sdf