CompChem-Database: details for selected entry

ChEBI187404_s0_p7 (101828)

FormulaC46H79NO9P
MW821.11
InChIKeySWRKTDFSFZYBCZ-DTIJOQLONA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms138
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds137
Rotat_Bonds44
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP9.24
logP11.8305
PSA166.04
MR240.494
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-544.24185
PM7_Total_Energy_ev-9741.09091
PM7_Electronic_Energy_ev-138315.0458
PM7_Dipole_Debye23.76565
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.04
PM7_LUMO_Energy_ev2.135
PM7_COSMO_Area_square_ang715.18
PM7_COSMO_Volue_cubic_ang1115.11
PM7_Electron_Affinity_ev-2.135
PM7_Ionization_Energy_ev6.04
PM7_Energy_Gap_ev8.175
PM7_Global_Hardness_ev4.0875
PM7_Global_Softness_ev0.24464831804281345
PM7_Chemical_Potential_ev-1.9525
PM7_Electronigativity_ev1.9525
PM7_Back_Donation_Energy_ev-1.021875
PM7_Electrophilicity_ev0.4663310397553517
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(~{Z})-icos-1-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=C/CC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C46H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,37,39,43-44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/p-1/fC46H79NO9P/h47H/q-1
InChI_3D1S/C46H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,37,39,43-44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/p+1/b8-6-,14-12-,20-18-,26-24-,32-30-,39-37-/t43-,44+/m1/s1
AuxInfo1/1/N:16,15,25,21,28,9,30,7,32,19,34,5,36,3,38,17,40,1,41,2,39,18,37,4,35,6,33,20,31,8,29,10,27,22,23,26,11,24,12,43,44,42,46,45,13,14,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s13;s16;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;;;;s14s42;s43s44;s45;d13;d14;;s14;;s12s43;s13s46;s42;s44;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-8.866,-6.9641,0;-8.866,-5.9641,0;-6.5,-4.3301,0;-9,2.5359,0;-2,6.9282,0;-24.4545,-15.9641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3.5,-4.3301,0;-9.732,-7.4641,0;-5.5,-4.3301,0;-23.5885,-15.4641,0;-4.5,-4.3301,0;-10.5981,-7.9641,0;-22.7224,-14.9641,0;-11.4641,-8.4641,0;-21.8564,-14.4641,0;-12.3301,-8.9641,0;-20.9904,-13.9641,0;-13.1961,-9.4641,0;-20.1243,-13.4641,0;-14.0622,-9.9641,0;-19.2583,-12.9641,0;-14.9282,-10.4641,0;-18.3923,-12.4641,0;-15.7942,-10.9641,0;-17.5263,-11.9641,0;-16.6602,-11.4641,0;-8,1.5359,0;-8,-4.4641,0;-8,-2.4641,0;-8,2.5359,0;-8,-3.4641,0;-8,3.5359,0;-7,-5.1962,0;-9.5,1.6699,0;-7,-.4641,0;-9.5,3.4019,0;-9,-.4641,0;-8,-5.4641,0;-7,-3.4641,0;-8,.5359,0;-8,-1.4641,0;-8,-.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,4.3301,0;-2.25,-3.0311,0;-.5,5.1962,0;-2.25,-4.7631,0;-8.433,-7.2141,0;-9.299,-5.7141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-24.7045,-15.5311,0;-24.2045,-16.3971,0;-24.8875,-16.2141,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.5,-3.8301,0;-3.5,-4.8301,0;-9.982,-7.0311,0;-9.482,-7.8971,0;-5.5,-4.8301,0;-5.5,-3.8301,0;-23.3385,-15.8971,0;-23.8385,-15.0311,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-10.8481,-7.5311,0;-10.3481,-8.3971,0;-22.4724,-15.3971,0;-22.9724,-14.5311,0;-11.7141,-8.0311,0;-11.2141,-8.8971,0;-21.6064,-14.8971,0;-22.1064,-14.0311,0;-12.5801,-8.5311,0;-12.0801,-9.3971,0;-20.7404,-14.3971,0;-21.2404,-13.5311,0;-13.4461,-9.0311,0;-12.9461,-9.8971,0;-19.8743,-13.8971,0;-20.3743,-13.0311,0;-14.3122,-9.5311,0;-13.8122,-10.3971,0;-19.0083,-13.3971,0;-19.5083,-12.5311,0;-15.1782,-10.0311,0;-14.6782,-10.8971,0;-18.1423,-12.8971,0;-18.6423,-12.0311,0;-16.0442,-10.5311,0;-15.5442,-11.3971,0;-17.2763,-12.3971,0;-17.7763,-11.5311,0;-16.9102,-11.0311,0;-16.4102,-11.8971,0;-8.5,1.5359,0;-7.5,1.5359,0;-8.5,-4.4641,0;-7.5,-4.4641,0;-7.5,-2.4641,0;-8.5,-2.4641,0;-7.5,2.5359,0;-8.5,-3.4641,0;-7.5,3.5359,0;-8.5,3.5359,0;-8,4.0359,0;
DuplicatesChEBI187404_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187404_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187404_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187404_s0_p7.sdf