CompChem-Database: details for selected entry

ChEBI184149_s0_p7 (98879)

FormulaC45H81NO10P
MW827.11
InChIKeySFWTVMMRDDTVOA-RDHDHHICNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms140
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds139
Rotat_Bonds46
Unbranched_Chain20
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.06
logP11.2914
PSA183.11
MR237.309
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-669.70237
PM7_Total_Energy_ev-9943.57643
PM7_Electronic_Energy_ev-139656.51492
PM7_Dipole_Debye13.91987
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.005
PM7_LUMO_Energy_ev2.687
PM7_COSMO_Area_square_ang763.75
PM7_COSMO_Volue_cubic_ang1147.37
PM7_Electron_Affinity_ev-2.687
PM7_Ionization_Energy_ev6.005
PM7_Energy_Gap_ev8.692
PM7_Global_Hardness_ev4.346
PM7_Global_Softness_ev0.2300966405890474
PM7_Chemical_Potential_ev-1.659
PM7_Electronigativity_ev1.659
PM7_Back_Donation_Energy_ev-1.0865
PM7_Electrophilicity_ev0.31664530602853197
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-henicosanoyloxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCCCCCC)CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI1/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,41-42H,3-5,7,9-11,13,15-17,19-21,23-40,46H2,1-2H3,(H,49,50)(H,51,52)/p-1/fC45H81NO10P/h46H/q-1
InChI_3D1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,41-42H,3-5,7,9-11,13,15-17,19-21,23-40,46H2,1-2H3,(H,49,50)(H,51,52)/p+1/b8-6-,14-12-,22-18-/t41-,42+/m1/s1
AuxInfo1/1/N:11,10,18,14,22,5,26,3,29,12,31,1,33,2,35,13,37,4,39,40,38,6,36,15,34,19,32,23,30,27,28,24,25,20,21,16,17,42,43,41,45,44,7,8,9,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:m/E:m/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s10;s6;s7;s8;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s25;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;;s9s41;s42s43;s44;d7;d8;d9;;s9;;s7s42;s8s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;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;s45;s46;s46;s46;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11,-1.7321,0;-12.634,-4.0981,0;-19.5,-1.5981,0;-1.5,4.3301,0;-12.634,-24.0981,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-10,-1.7321,0;-12.634,-5.0981,0;-12.634,-23.0981,0;-5,-1.7321,0;-9,-1.7321,0;-12.634,-6.0981,0;-12.634,-22.0981,0;-6,-1.7321,0;-8,-1.7321,0;-12.634,-7.0981,0;-12.634,-21.0981,0;-7,-1.7321,0;-12.634,-8.0981,0;-12.634,-20.0981,0;-12.634,-9.0981,0;-12.634,-19.0981,0;-12.634,-10.0981,0;-12.634,-18.0981,0;-12.634,-11.0981,0;-12.634,-17.0981,0;-12.634,-12.0981,0;-12.634,-16.0981,0;-12.634,-13.0981,0;-12.634,-15.0981,0;-12.634,-14.0981,0;-18.5,-2.5981,0;-12.5,-2.5981,0;-14.5,-2.5981,0;-19.5,-2.5981,0;-13.5,-2.5981,0;-20.5,-2.5981,0;-11.5,-.866,0;-11.7679,-3.5981,0;-18.634,-1.0981,0;-16.5,-3.5981,0;-20.366,-1.0981,0;-16.5,-1.5981,0;-11.5,-2.5981,0;-13.5,-3.5981,0;-17.5,-2.5981,0;-15.5,-2.5981,0;-16.5,-2.5981,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12.134,-24.0981,0;-13.134,-24.0981,0;-12.634,-24.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,-5.0981,0;-13.134,-5.0981,0;-13.134,-23.0981,0;-12.134,-23.0981,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,-6.0981,0;-13.134,-6.0981,0;-13.134,-22.0981,0;-12.134,-22.0981,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,-7.0981,0;-13.134,-7.0981,0;-13.134,-21.0981,0;-12.134,-21.0981,0;-7,-1.2321,0;-7,-2.2321,0;-12.134,-8.0981,0;-13.134,-8.0981,0;-13.134,-20.0981,0;-12.134,-20.0981,0;-12.134,-9.0981,0;-13.134,-9.0981,0;-13.134,-19.0981,0;-12.134,-19.0981,0;-12.134,-10.0981,0;-13.134,-10.0981,0;-13.134,-18.0981,0;-12.134,-18.0981,0;-12.134,-11.0981,0;-13.134,-11.0981,0;-13.134,-17.0981,0;-12.134,-17.0981,0;-12.134,-12.0981,0;-13.134,-12.0981,0;-13.134,-16.0981,0;-12.134,-16.0981,0;-12.134,-13.0981,0;-13.134,-13.0981,0;-13.134,-15.0981,0;-12.134,-15.0981,0;-12.134,-14.0981,0;-13.134,-14.0981,0;-18.5,-2.0981,0;-18.5,-3.0981,0;-12.5,-2.0981,0;-12.5,-3.0981,0;-14.5,-3.0981,0;-14.5,-2.0981,0;-19.5,-3.0981,0;-13.5,-2.0981,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-21,-2.5981,0;
DuplicatesChEBI184149_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184149_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184149_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184149_s0_p7.sdf