CompChem-Database: details for selected entry

ChEBI186199_s0_p7 (100749)

FormulaC46H81NO10P
MW839.12
InChIKeyGBBNRADSWUALEU-WIXLIJCPNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms141
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds140
Rotat_Bonds46
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.9
logP11.4575
PSA183.11
MR241.642
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-643.89953
PM7_Total_Energy_ev-10065.75461
PM7_Electronic_Energy_ev-139309.60402
PM7_Dipole_Debye12.36539
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.259
PM7_LUMO_Energy_ev2.217
PM7_COSMO_Area_square_ang782.28
PM7_COSMO_Volue_cubic_ang1167.37
PM7_Electron_Affinity_ev-2.217
PM7_Ionization_Energy_ev6.259
PM7_Energy_Gap_ev8.476
PM7_Global_Hardness_ev4.238
PM7_Global_Softness_ev0.23596035865974516
PM7_Chemical_Potential_ev-2.021
PM7_Electronigativity_ev2.021
PM7_Back_Donation_Energy_ev-1.0595
PM7_Electrophilicity_ev0.4818830816422841
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-icosanoyloxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,42-43H,3-10,12,14-16,18,20-22,24,26-28,30,32-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/fC46H81NO10P/h47H/q-1
InChI_3D1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,42-43H,3-10,12,14-16,18,20-22,24,26-28,30,32-41,47H2,1-2H3,(H,50,51)(H,52,53)/p+1/b13-11-,19-17-,25-23-,31-29-/t42-,43+/m1/s1
AuxInfo1/1/N:12,13,21,22,26,27,24,29,18,31,8,33,6,35,16,37,4,39,2,41,14,40,1,38,3,36,15,34,5,32,7,30,17,28,23,25,19,20,43,44,42,46,45,9,10,11,47,48,49,50,52,51,53,54,57,56,55,58/E:(50,51)(52,53)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17s19;s18;s20;s21s24;s22;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;;;;s11s42;s43s44;s45;d9;d10;d11;;s11;;s9s43;s10s46;s42;s44;d51s53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;-8.634,-4.0981,0;-15.5,-1.5981,0;7,3.4641,0;-8.634,-23.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;-8.634,-5.0981,0;6,3.4641,0;-8.634,-22.0981,0;-5,-1.7321,0;4,3.4641,0;-8.634,-6.0981,0;5,3.4641,0;-8.634,-21.0981,0;-8.634,-7.0981,0;-8.634,-20.0981,0;-8.634,-8.0981,0;-8.634,-19.0981,0;-8.634,-9.0981,0;-8.634,-18.0981,0;-8.634,-10.0981,0;-8.634,-17.0981,0;-8.634,-11.0981,0;-8.634,-16.0981,0;-8.634,-12.0981,0;-8.634,-15.0981,0;-8.634,-13.0981,0;-8.634,-14.0981,0;-14.5,-2.5981,0;-8.5,-2.5981,0;-10.5,-2.5981,0;-15.5,-2.5981,0;-9.5,-2.5981,0;-16.5,-2.5981,0;-7.5,-.866,0;-7.7679,-3.5981,0;-14.634,-1.0981,0;-12.5,-3.5981,0;-16.366,-1.0981,0;-12.5,-1.5981,0;-7.5,-2.5981,0;-9.5,-3.5981,0;-13.5,-2.5981,0;-11.5,-2.5981,0;-12.5,-2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.134,-23.0981,0;-9.134,-23.0981,0;-8.634,-23.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,-5.0981,0;-9.134,-5.0981,0;6,3.9641,0;6,2.9641,0;-9.134,-22.0981,0;-8.134,-22.0981,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,-6.0981,0;-9.134,-6.0981,0;5,3.9641,0;5,2.9641,0;-9.134,-21.0981,0;-8.134,-21.0981,0;-8.134,-7.0981,0;-9.134,-7.0981,0;-9.134,-20.0981,0;-8.134,-20.0981,0;-8.134,-8.0981,0;-9.134,-8.0981,0;-9.134,-19.0981,0;-8.134,-19.0981,0;-8.134,-9.0981,0;-9.134,-9.0981,0;-9.134,-18.0981,0;-8.134,-18.0981,0;-8.134,-10.0981,0;-9.134,-10.0981,0;-9.134,-17.0981,0;-8.134,-17.0981,0;-8.134,-11.0981,0;-9.134,-11.0981,0;-9.134,-16.0981,0;-8.134,-16.0981,0;-8.134,-12.0981,0;-9.134,-12.0981,0;-9.134,-15.0981,0;-8.134,-15.0981,0;-8.134,-13.0981,0;-9.134,-13.0981,0;-9.134,-14.0981,0;-8.134,-14.0981,0;-14.5,-2.0981,0;-14.5,-3.0981,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-15.5,-3.0981,0;-9.5,-2.0981,0;-16.5,-3.0981,0;-16.5,-2.0981,0;-17,-2.5981,0;
DuplicatesChEBI186199_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186199_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186199_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186199_s0_p7.sdf