CompChem-Database: details for selected entry

ChEBI187377_s0_p7 (101808)

FormulaC44H85NO9P
MW803.13
InChIKeyULDHSMRFXZGGHZ-RTRYEQMDNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms142
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds141
Rotat_Bonds47
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP11.93
logP12.1703
PSA166.04
MR233.25
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-655.32594
PM7_Total_Energy_ev-9580.41302
PM7_Electronic_Energy_ev-112107.80193
PM7_Dipole_Debye51.06756
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.129
PM7_LUMO_Energy_ev2.849
PM7_COSMO_Area_square_ang880.07
PM7_COSMO_Volue_cubic_ang1135.56
PM7_Electron_Affinity_ev-2.849
PM7_Ionization_Energy_ev6.129
PM7_Energy_Gap_ev8.978
PM7_Global_Hardness_ev4.489
PM7_Global_Softness_ev0.2227667631989307
PM7_Chemical_Potential_ev-1.64
PM7_Electronigativity_ev1.64
PM7_Back_Donation_Energy_ev-1.12225
PM7_Electrophilicity_ev0.29957674314992205
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(~{Z})-icos-1-enoxy]-2-octadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=COCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C44H86NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-51-38-41(39-52-55(49,50)53-40-42(45)44(47)48)54-43(46)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h35,37,41-42H,3-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/p-1/fC44H85NO9P/h45H/q-1
InChI_3D1S/C44H86NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-51-38-41(39-52-55(49,50)53-40-42(45)44(47)48)54-43(46)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h35,37,41-42H,3-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/p+1/b37-35-/t41-,42+/m1/s1
AuxInfo1/1/N:6,5,10,9,14,13,18,17,22,21,26,25,30,29,34,33,38,37,39,35,31,36,27,32,23,28,19,24,15,20,11,16,7,12,1,8,2,41,42,40,44,43,3,4,45,46,47,49,48,50,51,54,53,52,55/E:(47,48)(49,50)/F:m/E:m/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;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;s30;s31;s32;s33s36;s34;s35s38;;;;s4s40;s41s42;s43;d3;d4;;s4;;s2s41;s3s44;s40;s42;d48s50s53s54;s1;s2;s5;s5;s5;s6;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;s42;s43;s44;s45;s45;s45;/rC:;-.5,-.866,0;1.134,-3.2321,0;8,-.7321,0;1.134,-20.2321,0;-9,15.5885,0;-.5,.866,0;1.134,-4.2321,0;1.134,-19.2321,0;-8.5,14.7224,0;-1,1.7321,0;1.134,-5.2321,0;1.134,-18.2321,0;-8,13.8564,0;-1.5,2.5981,0;1.134,-6.2321,0;1.134,-17.2321,0;-7.5,12.9904,0;-2,3.4641,0;1.134,-7.2321,0;1.134,-16.2321,0;-7,12.1244,0;-2.5,4.3301,0;1.134,-8.2321,0;1.134,-15.2321,0;-6.5,11.2583,0;-3,5.1962,0;1.134,-9.2321,0;1.134,-14.2321,0;-6,10.3923,0;-3.5,6.0622,0;1.134,-10.2321,0;1.134,-13.2321,0;-5.5,9.5263,0;-4,6.9282,0;1.134,-11.2321,0;1.134,-12.2321,0;-5,8.6603,0;-4.5,7.7942,0;7,-1.7321,0;1,-1.7321,0;3,-1.7321,0;8,-1.7321,0;2,-1.7321,0;9,-1.7321,0;.2679,-2.7321,0;7.134,-.2321,0;5,-2.7321,0;8.866,-.2321,0;5,-.7321,0;0,-1.7321,0;2,-2.7321,0;6,-1.7321,0;4,-1.7321,0;5,-1.7321,0;.5,0,0;-1,-.866,0;.634,-20.2321,0;1.634,-20.2321,0;1.134,-20.7321,0;-8.567,15.8385,0;-9.433,15.3385,0;-9.25,16.0215,0;-.933,.616,0;-.067,1.116,0;.634,-4.2321,0;1.634,-4.2321,0;1.634,-19.2321,0;.634,-19.2321,0;-8.933,14.4724,0;-8.067,14.9724,0;-1.433,1.4821,0;-.567,1.9821,0;.634,-5.2321,0;1.634,-5.2321,0;1.634,-18.2321,0;.634,-18.2321,0;-8.433,13.6064,0;-7.567,14.1064,0;-1.933,2.3481,0;-1.067,2.8481,0;.634,-6.2321,0;1.634,-6.2321,0;1.634,-17.2321,0;.634,-17.2321,0;-7.933,12.7404,0;-7.067,13.2404,0;-2.433,3.2141,0;-1.567,3.7141,0;.634,-7.2321,0;1.634,-7.2321,0;1.634,-16.2321,0;.634,-16.2321,0;-7.433,11.8744,0;-6.567,12.3744,0;-2.933,4.0801,0;-2.067,4.5801,0;.634,-8.2321,0;1.634,-8.2321,0;1.634,-15.2321,0;.634,-15.2321,0;-6.933,11.0083,0;-6.067,11.5083,0;-2.567,5.4462,0;-3.433,4.9462,0;.634,-9.2321,0;1.634,-9.2321,0;1.634,-14.2321,0;.634,-14.2321,0;-6.433,10.1423,0;-5.567,10.6423,0;-3.067,6.3122,0;-3.933,5.8122,0;.634,-10.2321,0;1.634,-10.2321,0;1.634,-13.2321,0;.634,-13.2321,0;-5.933,9.2763,0;-5.067,9.7763,0;-3.567,7.1782,0;-4.433,6.6782,0;.634,-11.2321,0;1.634,-11.2321,0;1.634,-12.2321,0;.634,-12.2321,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.067,8.0442,0;-4.933,7.5442,0;7,-1.2321,0;7,-2.2321,0;1,-1.2321,0;1,-2.2321,0;3,-2.2321,0;3,-1.2321,0;8,-2.2321,0;2,-1.2321,0;9,-2.2321,0;9,-1.2321,0;9.5,-1.7321,0;
DuplicatesChEBI187377_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187377_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187377_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187377_s0_p7.sdf