CompChem-Database: details for selected entry

ChEBI187363_s0 (101794)

FormulaC48H93O9P
MW845.23
InChIKeyXDQMTXWOZCSUDV-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms151
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds150
Rotat_Bonds51
Unbranched_Chain22
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP15.65
logP13.8172
PSA141.56
MR248.591
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-614.79953
PM7_Total_Energy_ev-9990.73185
PM7_Electronic_Energy_ev-133345.37786
PM7_Dipole_Debye2.9063
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.622
PM7_LUMO_Energy_ev-0.438
PM7_COSMO_Area_square_ang857.49
PM7_COSMO_Volue_cubic_ang1229.92
PM7_Electron_Affinity_ev0.438
PM7_Ionization_Energy_ev9.622
PM7_Energy_Gap_ev9.184
PM7_Global_Hardness_ev4.592
PM7_Global_Softness_ev0.21777003484320556
PM7_Chemical_Potential_ev-5.03
PM7_Electronigativity_ev5.03
PM7_Back_Donation_Energy_ev-1.148
PM7_Electrophilicity_ev2.75488893728223
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-icosoxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C48H93O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-48(51)57-47(45-56-58(52,53)55-43-46(50)42-49)44-54-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,46-47,49-50H,3-10,12,14-16,18,20-45H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C48H93O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-48(51)57-47(45-56-58(52,53)55-43-46(50)42-49)44-54-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,46-47,49-50H,3-10,12,14-16,18,20-45H2,1-2H3,(H,52,53)/b13-11-,19-17-/t46-,47+/m0/s1
AuxInfo1/1/N:6,7,12,13,17,18,14,21,9,24,3,27,1,29,8,30,2,31,4,32,10,33,15,19,34,22,35,25,36,28,37,26,38,23,39,20,40,16,41,11,42,43,45,44,46,47,48,5,51,52,49,50,53,55,56,57,54,58/E:(52,53)/F:6,7,12,13,17,18,14,21,9,24,3,27,1,29,8,30,2,31,4,32,10,33,15,19,34,22,35,25,36,28,37,26,38,23,39,20,40,16,41,11,42,43,45,44,46,47,48,5,51,52,49,53,50,55,56,57,54,58/rA:151cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s6;s7;s9;s10;s11;s12s14;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;;;;;s43s45;s44s46;d5;;s43;s47;;s5s48;s42s44;s45;s46;d50s53s56s57;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;s44;s45;s45;s46;s46;s47;s48;s51;s52;s53;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8,12.1244,0;2,-5.1962,0;-27.0526,2.8564,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-7.5,11.2583,0;1.5,-4.3301,0;-26.1865,3.3564,0;.5,-2.5981,0;-3,3.4641,0;-7,10.3923,0;1,-3.4641,0;-25.3205,3.8564,0;-3.5,4.3301,0;-6.5,9.5263,0;-24.4545,4.3564,0;-4,5.1962,0;-6,8.6603,0;-23.5885,4.8564,0;-4.5,6.0622,0;-5.5,7.7942,0;-22.7224,5.3564,0;-5,6.9282,0;-21.8564,5.8564,0;-20.9904,6.3564,0;-20.1244,6.8564,0;-19.2583,7.3564,0;-18.3923,7.8564,0;-17.5263,8.3564,0;-16.6603,8.8564,0;-15.7942,9.3564,0;-14.9282,9.8564,0;-14.0622,10.3564,0;-13.1962,10.8564,0;-12.3301,11.3564,0;-11.4641,11.8564,0;-10.5981,12.3564,0;-3.4019,11.8923,0;-8.866,13.3564,0;-4.4019,13.6244,0;-7.134,14.3564,0;-3.9019,12.7583,0;-8,13.8564,0;-9,12.1244,0;-4.5359,15.8564,0;-2.9019,11.0263,0;-3.0359,13.2583,0;-5.9019,16.2224,0;-7.5,12.9904,0;-9.7321,12.8564,0;-4.9019,14.4904,0;-6.268,14.8564,0;-5.4019,15.3564,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-27.3026,3.2894,0;-26.8026,2.4234,0;-27.4856,2.6064,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-7.933,11.0083,0;-7.067,11.5083,0;1.933,-4.0801,0;1.067,-4.5801,0;-25.9365,2.9234,0;-26.4365,3.7894,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-7.433,10.1423,0;-6.567,10.6423,0;1.433,-3.2141,0;.567,-3.7141,0;-25.0705,3.4234,0;-25.5705,4.2894,0;-3.067,4.5801,0;-3.933,4.0801,0;-6.933,9.2763,0;-6.067,9.7763,0;-24.2045,3.9234,0;-24.7045,4.7894,0;-3.567,5.4462,0;-4.433,4.9462,0;-6.433,8.4103,0;-5.567,8.9103,0;-23.3385,4.4234,0;-23.8385,5.2894,0;-4.067,6.3122,0;-4.933,5.8122,0;-5.933,7.5442,0;-5.067,8.0442,0;-22.4724,4.9234,0;-22.9724,5.7894,0;-4.567,7.1782,0;-5.433,6.6782,0;-21.6064,5.4234,0;-22.1064,6.2894,0;-20.7404,5.9234,0;-21.2404,6.7894,0;-19.8744,6.4234,0;-20.3744,7.2894,0;-19.0083,6.9234,0;-19.5083,7.7894,0;-18.1423,7.4234,0;-18.6423,8.2894,0;-17.2763,7.9234,0;-17.7763,8.7894,0;-16.4103,8.4234,0;-16.9103,9.2894,0;-15.5442,8.9234,0;-16.0442,9.7894,0;-14.6782,9.4234,0;-15.1782,10.2894,0;-13.8122,9.9234,0;-14.3122,10.7894,0;-12.9462,10.4234,0;-13.4462,11.2894,0;-12.0801,10.9234,0;-12.5801,11.7894,0;-11.2141,11.4234,0;-11.7141,12.2894,0;-10.3481,11.9234,0;-10.8481,12.7894,0;-3.8349,11.6423,0;-2.9689,12.1423,0;-9.116,13.7894,0;-8.616,12.9234,0;-3.9689,13.8744,0;-4.8349,13.3744,0;-6.884,13.9234,0;-7.384,14.7894,0;-4.3349,12.5083,0;-8.25,14.2894,0;-3.1519,10.5933,0;-2.6029,13.0083,0;-5.6519,16.6554,0;
DuplicatesChEBI187363_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187363_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187363_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187363_s0.sdf