CompChem-Database: details for selected entry

ChEBI188011_s0_p7 (102372)

FormulaC46H87NO9P
MW829.17
InChIKeyZUFNHAFGUDYEPW-ZPXPJJLONA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms146
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds145
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP11.78
logP12.3789
PSA166.04
MR242.39
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-638.13539
PM7_Total_Energy_ev-9852.62216
PM7_Electronic_Energy_ev-114058.02768
PM7_Dipole_Debye28.04471
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.199
PM7_LUMO_Energy_ev2.443
PM7_COSMO_Area_square_ang937.26
PM7_COSMO_Volue_cubic_ang1143.51
PM7_Electron_Affinity_ev-2.443
PM7_Ionization_Energy_ev6.199
PM7_Energy_Gap_ev8.642
PM7_Global_Hardness_ev4.321
PM7_Global_Softness_ev0.23142791020597084
PM7_Chemical_Potential_ev-1.878
PM7_Electronigativity_ev1.878
PM7_Back_Donation_Energy_ev-1.08025
PM7_Electrophilicity_ev0.40810969682943765
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-octadecoxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C46H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,43-44H,3-10,12,14-16,18,20-42,47H2,1-2H3,(H,49,50)(H,51,52)/p-1/fC46H87NO9P/h47H/q-1
InChI_3D1S/C46H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,43-44H,3-10,12,14-16,18,20-42,47H2,1-2H3,(H,49,50)(H,51,52)/p+1/b13-11-,19-17-/t43-,44+/m1/s1
AuxInfo1/1/N:7,8,13,14,18,19,15,22,10,25,3,28,1,30,9,31,2,32,4,33,11,16,20,23,34,26,35,29,36,27,37,24,38,21,39,17,40,12,41,43,44,42,46,45,5,6,47,48,49,51,50,52,54,56,55,53,57/E:(49,50)(51,52)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s7;s8;s10;s11;s12;s13s15;s14;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26s27;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;;;;s6s42;s43s44;s45;d5;d6;;s6;;s5s46;s41s43;s42;s44;d50s52s55s56;s1;s2;s3;s4;s7;s7;s7;s8;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;s47;s47;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8,-8.6602,0;-3.3039,-14.2583,0;2,-5.1962,0;-25.3205,-.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-7.5,-7.7942,0;1.5,-4.3301,0;-24.4545,-.8923,0;.5,-2.5981,0;-3,0,0;-7,-6.9282,0;1,-3.4641,0;-23.5885,-1.3923,0;-3.5,-.866,0;-6.5,-6.0622,0;-22.7224,-1.8923,0;-4,-1.732,0;-6,-5.1961,0;-21.8564,-2.3923,0;-4.5,-2.5981,0;-5.5,-4.3301,0;-20.9904,-2.8923,0;-5,-3.4641,0;-20.1244,-3.3923,0;-19.2583,-3.8923,0;-18.3923,-4.3923,0;-17.5263,-4.8923,0;-16.6603,-5.3923,0;-15.7942,-5.8923,0;-14.9282,-6.3923,0;-14.0622,-6.8923,0;-13.1962,-7.3923,0;-12.3301,-7.8923,0;-11.4641,-8.3923,0;-10.5981,-8.8923,0;-3.6699,-12.8923,0;-8.866,-9.8923,0;-7.134,-10.8923,0;-2.8039,-13.3923,0;-8,-10.3923,0;-1.9378,-13.8923,0;-9,-8.6602,0;-4.3039,-14.2583,0;-4.9019,-11.0263,0;-2.8039,-15.1244,0;-5.9019,-12.7583,0;-7.5,-9.5263,0;-9.7321,-9.3923,0;-4.5359,-12.3923,0;-6.268,-11.3923,0;-5.4019,-11.8923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-25.5705,-.8253,0;-25.0705,.0407,0;-25.7535,-.1423,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-7.933,-7.5442,0;-7.067,-8.0442,0;1.933,-4.0801,0;1.067,-4.5801,0;-24.2045,-.4593,0;-24.7045,-1.3253,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,-.25,0;-3.433,.25,0;-7.433,-6.6782,0;-6.567,-7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;-23.3385,-.9593,0;-23.8385,-1.8253,0;-3.067,-1.116,0;-3.933,-.616,0;-6.933,-5.8122,0;-6.067,-6.3122,0;-22.4724,-1.4593,0;-22.9724,-2.3253,0;-3.567,-1.982,0;-4.433,-1.482,0;-6.433,-4.9461,0;-5.567,-5.4461,0;-21.6064,-1.9593,0;-22.1064,-2.8253,0;-4.067,-2.8481,0;-4.933,-2.3481,0;-5.933,-4.0801,0;-5.067,-4.5801,0;-20.7404,-2.4593,0;-21.2404,-3.3253,0;-4.567,-3.7141,0;-5.433,-3.2141,0;-19.8744,-2.9593,0;-20.3744,-3.8253,0;-19.0083,-3.4593,0;-19.5083,-4.3253,0;-18.1423,-3.9593,0;-18.6423,-4.8253,0;-17.2763,-4.4593,0;-17.7763,-5.3253,0;-16.4103,-4.9593,0;-16.9103,-5.8253,0;-15.5442,-5.4593,0;-16.0442,-6.3253,0;-14.6782,-5.9593,0;-15.1782,-6.8253,0;-13.8122,-6.4593,0;-14.3122,-7.3253,0;-12.9462,-6.9593,0;-13.4462,-7.8253,0;-12.0801,-7.4593,0;-12.5801,-8.3253,0;-11.2141,-7.9593,0;-11.7141,-8.8253,0;-10.3481,-8.4593,0;-10.8481,-9.3253,0;-3.9199,-13.3253,0;-3.4199,-12.4593,0;-9.116,-10.3253,0;-8.616,-9.4593,0;-6.884,-10.4593,0;-7.384,-11.3253,0;-2.5539,-12.9593,0;-8.25,-10.8253,0;-1.6878,-13.4593,0;-2.1878,-14.3253,0;-1.5048,-14.1423,0;
DuplicatesChEBI188011_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188011_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188011_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188011_s0_p7.sdf