CompChem-Database: details for selected entry

ChEBI187542_s0 (101960)

FormulaC44H77O9P
MW781.06
InChIKeyNXUCHLQPXYUADK-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds130
Rotat_Bonds43
Unbranched_Chain20
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.14
logP11.7084
PSA141.56
MR227.467
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-499.64041
PM7_Total_Energy_ev-9279.78914
PM7_Electronic_Energy_ev-127773.38622
PM7_Dipole_Debye5.57267
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.165
PM7_LUMO_Energy_ev-0.155
PM7_COSMO_Area_square_ang702.81
PM7_COSMO_Volue_cubic_ang1100.47
PM7_Electron_Affinity_ev0.155
PM7_Ionization_Energy_ev9.165
PM7_Energy_Gap_ev9.01
PM7_Global_Hardness_ev4.505
PM7_Global_Softness_ev0.22197558268590456
PM7_Chemical_Potential_ev-4.66
PM7_Electronigativity_ev4.66
PM7_Back_Donation_Energy_ev-1.12625
PM7_Electrophilicity_ev2.4101664816870145
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-1-enoxy]ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCC/C=CC/C=CC/C=C/C/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C44H77O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,35,37,42-43,45-46H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-34,36,38-41H2,1-2H3,(H,48,49)/f/h48H
InChI_3D1S/C44H77O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,35,37,42-43,45-46H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-34,36,38-41H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,24-22-,30-28-,37-35-/t42-,43+/m0/s1
AuxInfo1/1/N:14,15,20,24,9,27,7,29,18,31,5,33,3,35,16,37,1,38,2,36,17,4,34,6,32,19,30,8,28,10,26,21,22,25,11,23,12,39,41,40,42,43,44,13,47,48,45,46,49,50,52,53,51,54/E:(48,49)/F:14,15,20,24,9,27,7,29,18,31,5,33,3,35,16,37,1,38,2,36,17,4,34,6,32,19,30,8,28,10,26,21,22,25,11,23,12,39,41,40,42,43,44,13,47,48,45,49,46,50,52,53,51,54/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;s1s3;s2s4;s5s7;s6s8;s9s14;s10;s11;s13;s15;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;;;;s39s41;s40s42;d13;;s39;s43;;s12s40;s13s44;s41;s42;d46s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;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;s44;s47;s48;s49;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;1.4019,-12.8923,0;2.2679,-12.3923,0;2.5,-9.5263,0;-2,6.9282,0;-13.5981,-13.8923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;1.4019,-13.8923,0;2,-8.6603,0;-12.5981,-13.8923,0;1.5,-7.7942,0;.4019,-13.8923,0;-11.5981,-13.8923,0;-.5981,-13.8923,0;-10.5981,-13.8923,0;-1.5981,-13.8923,0;-9.5981,-13.8923,0;-2.5981,-13.8923,0;-8.5981,-13.8923,0;-3.5981,-13.8923,0;-7.5981,-13.8923,0;-4.5981,-13.8923,0;-6.5981,-13.8923,0;-5.5981,-13.8923,0;4.5981,-5.4282,0;3.134,-10.8923,0;5.5981,-7.1603,0;4.866,-9.8923,0;5.0981,-6.2942,0;4,-10.3923,0;2,-10.3923,0;7.4641,-8.3923,0;4.0981,-4.5622,0;5.9641,-5.7942,0;7.0981,-9.7583,0;2.2679,-11.3923,0;3.5,-9.5263,0;6.0981,-8.0263,0;5.732,-9.3923,0;6.5981,-8.8923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;0,-6.0622,0;.9689,-12.6423,0;2.701,-12.6423,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-13.5981,-14.3923,0;-13.5981,-13.3923,0;-14.0981,-13.8923,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.433,-6.6782,0;.567,-7.1782,0;1.4019,-14.3923,0;1.9019,-13.8923,0;1.567,-8.9103,0;2.433,-8.4103,0;-12.5981,-13.3923,0;-12.5981,-14.3923,0;1.933,-7.5442,0;1.067,-8.0442,0;.4019,-14.3923,0;.4019,-13.3923,0;-11.5981,-13.3923,0;-11.5981,-14.3923,0;-.5981,-14.3923,0;-.5981,-13.3923,0;-10.5981,-13.3923,0;-10.5981,-14.3923,0;-1.5981,-14.3923,0;-1.5981,-13.3923,0;-9.5981,-13.3923,0;-9.5981,-14.3923,0;-2.5981,-14.3923,0;-2.5981,-13.3923,0;-8.5981,-13.3923,0;-8.5981,-14.3923,0;-3.5981,-14.3923,0;-3.5981,-13.3923,0;-7.5981,-13.3923,0;-7.5981,-14.3923,0;-4.5981,-14.3923,0;-4.5981,-13.3923,0;-6.5981,-13.3923,0;-6.5981,-14.3923,0;-5.5981,-14.3923,0;-5.5981,-13.3923,0;4.1651,-5.6782,0;5.0311,-5.1782,0;3.384,-11.3253,0;2.884,-10.4593,0;6.0311,-6.9103,0;5.1651,-7.4103,0;4.616,-9.4593,0;5.116,-10.3253,0;4.6651,-6.5442,0;4.25,-10.8253,0;3.5981,-4.5622,0;5.9641,-5.2942,0;7.5981,-9.7583,0;
DuplicatesChEBI187542_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187542_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187542_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187542_s0.sdf