CompChem-Database: details for selected entry

ChEBI187581_s0 (101993)

FormulaC50H91O10P
MW883.24
InChIKeyHSAHORULDPXHHC-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds151
Rotat_Bonds51
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP14.76
logP13.676
PSA158.63
MR257.457
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-609.83774
PM7_Total_Energy_ev-10503.6182
PM7_Electronic_Energy_ev-138495.16993
PM7_Dipole_Debye5.37889
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.717
PM7_LUMO_Energy_ev-0.552
PM7_COSMO_Area_square_ang921.4
PM7_COSMO_Volue_cubic_ang1251.79
PM7_Electron_Affinity_ev0.552
PM7_Ionization_Energy_ev9.717
PM7_Energy_Gap_ev9.165
PM7_Global_Hardness_ev4.5825
PM7_Global_Softness_ev0.2182214948172395
PM7_Chemical_Potential_ev-5.1345
PM7_Electronigativity_ev5.1345
PM7_Back_Donation_Energy_ev-1.145625
PM7_Electrophilicity_ev2.876496481178396
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-ethyl] docosanoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C50H91O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,47-48,51-52H,3-10,12,14-16,18,20-22,24,26-28,30,32-46H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C50H91O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,47-48,51-52H,3-10,12,14-16,18,20-22,24,26-28,30,32-46H2,1-2H3,(H,55,56)/b13-11-,19-17-,25-23-,31-29-/t47-,48+/m0/s1
AuxInfo1/1/N:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,40,1,42,13,44,2,43,4,41,15,39,6,37,8,35,17,33,23,31,28,29,24,25,18,19,45,47,46,48,49,50,9,10,54,55,51,52,53,56,57,59,60,58,61/E:(55,56)/F:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,40,1,42,13,44,2,43,4,41,15,39,6,37,8,35,17,33,23,31,28,29,24,25,18,19,45,47,46,48,49,50,9,10,54,55,51,52,56,53,57,59,60,58,61/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20s22;s21;s23s24;s25;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42s43;;;;;s45s47;s46s48;d9;d10;;s45;s49;;s9s46;s10s50;s47;s48;d53s56s59s60;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s45;s46;s46;s47;s47;s48;s48;s49;s50;s54;s55;s56;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-7,8.6603,0;-5.366,11.0263,0;-.5,-6.0622,0;-5.366,32.0263,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4.5,4.3301,0;-6.5,7.7942,0;-5.366,12.0263,0;-1,-5.1962,0;-5.366,31.0263,0;-2,-3.4641,0;-5,5.1962,0;-6,6.9282,0;-5.366,13.0263,0;-1.5,-4.3301,0;-5.366,30.0263,0;-5.5,6.0622,0;-5.366,14.0263,0;-5.366,29.0263,0;-5.366,15.0263,0;-5.366,28.0263,0;-5.366,16.0263,0;-5.366,27.0263,0;-5.366,17.0263,0;-5.366,26.0263,0;-5.366,18.0263,0;-5.366,25.0263,0;-5.366,19.0263,0;-5.366,24.0263,0;-5.366,20.0263,0;-5.366,23.0263,0;-5.366,21.0263,0;-5.366,22.0263,0;-1.5,13.5263,0;-5.5,9.5263,0;-1.5,11.5263,0;-3.5,9.5263,0;-1.5,12.5263,0;-4.5,9.5263,0;-8,8.6603,0;-6.2321,10.5263,0;-.5,9.5263,0;-1.5,14.5263,0;-.5,12.5263,0;-1.5,8.5263,0;-6.5,9.5263,0;-4.5,10.5263,0;-1.5,10.5263,0;-2.5,9.5263,0;-1.5,9.5263,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-3.5,-1.7321,0;-4.25,3.0311,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-5.866,32.0263,0;-4.866,32.0263,0;-5.366,32.5263,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.933,7.5442,0;-6.067,8.0442,0;-5.866,12.0263,0;-4.866,12.0263,0;-1.433,-5.4462,0;-.567,-4.9462,0;-4.866,31.0263,0;-5.866,31.0263,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-4.567,5.4462,0;-5.433,4.9462,0;-6.433,6.6782,0;-5.567,7.1782,0;-5.866,13.0263,0;-4.866,13.0263,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-4.866,30.0263,0;-5.866,30.0263,0;-5.067,6.3122,0;-5.933,5.8122,0;-5.866,14.0263,0;-4.866,14.0263,0;-4.866,29.0263,0;-5.866,29.0263,0;-5.866,15.0263,0;-4.866,15.0263,0;-4.866,28.0263,0;-5.866,28.0263,0;-5.866,16.0263,0;-4.866,16.0263,0;-4.866,27.0263,0;-5.866,27.0263,0;-5.866,17.0263,0;-4.866,17.0263,0;-4.866,26.0263,0;-5.866,26.0263,0;-5.866,18.0263,0;-4.866,18.0263,0;-4.866,25.0263,0;-5.866,25.0263,0;-5.866,19.0263,0;-4.866,19.0263,0;-4.866,24.0263,0;-5.866,24.0263,0;-5.866,20.0263,0;-4.866,20.0263,0;-4.866,23.0263,0;-5.866,23.0263,0;-5.866,21.0263,0;-4.866,21.0263,0;-4.866,22.0263,0;-5.866,22.0263,0;-2,13.5263,0;-1,13.5263,0;-5.5,9.0263,0;-5.5,10.0263,0;-1,11.5263,0;-2,11.5263,0;-3.5,10.0263,0;-3.5,9.0263,0;-2,12.5263,0;-4.5,9.0263,0;-1.933,14.7763,0;-.25,12.9593,0;-1.067,8.2763,0;
DuplicatesChEBI187581_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187581_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187581_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187581_s0.sdf