CompChem-Database: details for selected entry

ChEBI187275_s0 (101709)

FormulaC43H85O9P
MW777.11
InChIKeyTUQBXNINSYCMSH-SSTUQHAPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds137
Rotat_Bonds47
Unbranched_Chain20
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP14.32
logP12.4383
PSA141.56
MR225.03
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-614.96996
PM7_Total_Energy_ev-9268.82634
PM7_Electronic_Energy_ev-116107.37212
PM7_Dipole_Debye2.29948
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.251
PM7_LUMO_Energy_ev-0.491
PM7_COSMO_Area_square_ang792.66
PM7_COSMO_Volue_cubic_ang1104.22
PM7_Electron_Affinity_ev0.491
PM7_Ionization_Energy_ev9.251
PM7_Energy_Gap_ev8.76
PM7_Global_Hardness_ev4.38
PM7_Global_Softness_ev0.228310502283105
PM7_Chemical_Potential_ev-4.871
PM7_Electronigativity_ev4.871
PM7_Back_Donation_Energy_ev-1.095
PM7_Electrophilicity_ev2.7085206621004567
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-1-enoxy]ethyl] nonadecanoate
SMILESC(=COCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)CO/C=CCCCCCCCCCCCCCCCC
InChI1/C43H85O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(46)52-42(40-51-53(47,48)50-38-41(45)37-44)39-49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,41-42,44-45H,3-33,35,37-40H2,1-2H3,(H,47,48)/f/h47H
InChI_3D1S/C43H85O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(46)52-42(40-51-53(47,48)50-38-41(45)37-44)39-49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,41-42,44-45H,3-33,35,37-40H2,1-2H3,(H,47,48)/b36-34-/t41-,42+/m0/s1
AuxInfo1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,33,32,36,34,37,30,35,26,31,22,27,18,23,14,19,10,15,6,11,1,7,2,38,40,39,41,42,43,3,46,47,44,45,48,49,51,52,50,53/E:(47,48)/F:5,4,9,8,13,12,17,16,21,20,25,24,29,28,33,32,36,34,37,30,35,26,31,22,27,18,23,14,19,10,15,6,11,1,7,2,38,40,39,41,42,43,3,46,47,44,48,45,49,51,52,50,53/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33;s35s36;;;;;s38s40;s39s41;d3;;s38;s42;;s2s39;s3s43;s40;s41;d45s48s51s52;s1;s2;s4;s4;s4;s5;s5;s5;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;s43;s46;s47;s48;/rC:;-.5,-.866,0;1.134,-3.2321,0;-8,13.8564,0;1.134,-21.2321,0;-.5,.866,0;1.134,-4.2321,0;-7.5,12.9904,0;1.134,-20.2321,0;-1,1.7321,0;1.134,-5.2321,0;-7,12.1244,0;1.134,-19.2321,0;-1.5,2.5981,0;1.134,-6.2321,0;-6.5,11.2583,0;1.134,-18.2321,0;-2,3.4641,0;1.134,-7.2321,0;-6,10.3923,0;1.134,-17.2321,0;-2.5,4.3301,0;1.134,-8.2321,0;-5.5,9.5263,0;1.134,-16.2321,0;-3,5.1962,0;1.134,-9.2321,0;-5,8.6603,0;1.134,-15.2321,0;-3.5,6.0622,0;1.134,-10.2321,0;-4.5,7.7942,0;1.134,-14.2321,0;-4,6.9282,0;1.134,-11.2321,0;1.134,-13.2321,0;1.134,-12.2321,0;5,-5.7321,0;1,-1.7321,0;5,-3.7321,0;3,-1.7321,0;5,-4.7321,0;2,-1.7321,0;.2679,-2.7321,0;6,-1.7321,0;5,-6.7321,0;6,-4.7321,0;5,-.7321,0;0,-1.7321,0;2,-2.7321,0;5,-2.7321,0;4,-1.7321,0;5,-1.7321,0;.5,0,0;-1,-.866,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;.634,-21.2321,0;1.634,-21.2321,0;1.134,-21.7321,0;-.933,.616,0;-.067,1.116,0;.634,-4.2321,0;1.634,-4.2321,0;-7.933,12.7404,0;-7.067,13.2404,0;1.634,-20.2321,0;.634,-20.2321,0;-.567,1.9821,0;-1.433,1.4821,0;.634,-5.2321,0;1.634,-5.2321,0;-7.433,11.8744,0;-6.567,12.3744,0;1.634,-19.2321,0;.634,-19.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;.634,-6.2321,0;1.634,-6.2321,0;-6.933,11.0083,0;-6.067,11.5083,0;1.634,-18.2321,0;.634,-18.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;.634,-7.2321,0;1.634,-7.2321,0;-6.433,10.1423,0;-5.567,10.6423,0;1.634,-17.2321,0;.634,-17.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;.634,-8.2321,0;1.634,-8.2321,0;-5.933,9.2763,0;-5.067,9.7763,0;1.634,-16.2321,0;.634,-16.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;.634,-9.2321,0;1.634,-9.2321,0;-5.433,8.4103,0;-4.567,8.9103,0;1.634,-15.2321,0;.634,-15.2321,0;-3.067,6.3122,0;-3.933,5.8122,0;.634,-10.2321,0;1.634,-10.2321,0;-4.933,7.5442,0;-4.067,8.0442,0;1.634,-14.2321,0;.634,-14.2321,0;-3.567,7.1782,0;-4.433,6.6782,0;.634,-11.2321,0;1.634,-11.2321,0;1.634,-13.2321,0;.634,-13.2321,0;.634,-12.2321,0;1.634,-12.2321,0;4.5,-5.7321,0;5.5,-5.7321,0;1,-1.2321,0;1,-2.2321,0;5.5,-3.7321,0;4.5,-3.7321,0;3,-2.2321,0;3,-1.2321,0;4.5,-4.7321,0;2,-1.2321,0;4.567,-6.9821,0;6.25,-5.1651,0;5.433,-.4821,0;
DuplicatesChEBI187275_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187275_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187275_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187275_s0.sdf