CompChem-Database: details for selected entry

ChEBI184389_s0_p7 (99115)

FormulaC54H103NO10P
MW957.38
InChIKeyWOHASKLXLVIRES-ZRZODUSKNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms171
Number_Heavy_Atoms66
Number_Rings0
Number_Bonds170
Rotat_Bonds57
Unbranched_Chain23
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP15.81
logP15.2503
PSA183.11
MR281.52
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-765.37056
PM7_Total_Energy_ev-11348.59791
PM7_Electronic_Energy_ev-173466.94302
PM7_Dipole_Debye36.53263
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.157
PM7_LUMO_Energy_ev2.07
PM7_COSMO_Area_square_ang850.06
PM7_COSMO_Volue_cubic_ang1392.06
PM7_Electron_Affinity_ev-2.07
PM7_Ionization_Energy_ev6.157
PM7_Energy_Gap_ev8.227
PM7_Global_Hardness_ev4.1135
PM7_Global_Softness_ev0.24310198128114743
PM7_Chemical_Potential_ev-2.0435
PM7_Electronigativity_ev2.0435
PM7_Back_Donation_Energy_ev-1.028375
PM7_Electrophilicity_ev0.5075838397957944
OPENEYE_Name(2~{S})-2-azaniumyl-3-[oxido-[(2~{R})-3-tetracosanoyloxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propoxy]phosphoryl]oxy-propanoate
SMILESC(=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C54H104NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(56)62-47-50(48-63-66(60,61)64-49-51(55)54(58)59)65-53(57)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,50-51H,3-17,19,21-49,55H2,1-2H3,(H,58,59)(H,60,61)/p-1/fC54H103NO10P/h55H/q-1
InChI_3D1S/C54H104NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(56)62-47-50(48-63-66(60,61)64-49-51(55)54(58)59)65-53(57)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,50-51H,3-17,19,21-49,55H2,1-2H3,(H,58,59)(H,60,61)/p+1/b20-18-/t50-,51+/m1/s1
AuxInfo1/1/N:7,6,13,12,19,18,25,24,30,26,34,20,38,14,41,8,43,1,45,2,47,9,49,15,48,21,46,27,44,31,42,35,40,39,36,37,32,33,28,29,22,23,16,17,10,11,51,52,50,54,53,3,4,5,55,56,57,58,60,59,61,62,65,64,63,66/E:(58,59)(60,61)/F:m/E:m/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s37;s36;s38;s40;s41;s42;s43;s44;s45;s46;s47s48;;;;s5s50;s51s52;s53;d3;d4;d5;;s5;;s3s51;s4s54;s50;s52;d59s61s64s65;s1;s2;s6;s6;s6;s7;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;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s55;s55;s55;/rC:;-.5,-.866,0;-16.866,-2.5,0;-14.5,-.866,0;-17,6,0;-4,6.9282,0;-16.866,-25.5,0;-.5,.866,0;-1.5,-.866,0;-16.866,-3.5,0;-13.5,-.866,0;-3.5,6.0622,0;-16.866,-24.5,0;-1,1.7321,0;-2.5,-.866,0;-16.866,-4.5,0;-12.5,-.866,0;-3,5.1962,0;-16.866,-23.5,0;-1.5,2.5981,0;-3.5,-.866,0;-16.866,-5.5,0;-11.5,-.866,0;-2.5,4.3301,0;-16.866,-22.5,0;-2,3.4641,0;-4.5,-.866,0;-16.866,-6.5,0;-10.5,-.866,0;-16.866,-21.5,0;-5.5,-.866,0;-16.866,-7.5,0;-9.5,-.866,0;-16.866,-20.5,0;-6.5,-.866,0;-16.866,-8.5,0;-8.5,-.866,0;-16.866,-19.5,0;-7.5,-.866,0;-16.866,-9.5,0;-16.866,-18.5,0;-16.866,-10.5,0;-16.866,-17.5,0;-16.866,-11.5,0;-16.866,-16.5,0;-16.866,-12.5,0;-16.866,-15.5,0;-16.866,-13.5,0;-16.866,-14.5,0;-16,5,0;-16,-1,0;-16,1,0;-16,6,0;-16,0,0;-16,7,0;-17.7321,-2,0;-15,-1.7321,0;-17.5,5.134,0;-15,3,0;-17.5,6.866,0;-17,3,0;-16,-2,0;-15,0,0;-16,4,0;-16,2,0;-16,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-17.366,-25.5,0;-16.366,-25.5,0;-16.866,-26,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-17.366,-3.5,0;-16.366,-3.5,0;-13.5,-1.366,0;-13.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-16.366,-24.5,0;-17.366,-24.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-17.366,-4.5,0;-16.366,-4.5,0;-12.5,-1.366,0;-12.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-16.366,-23.5,0;-17.366,-23.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-17.366,-5.5,0;-16.366,-5.5,0;-11.5,-1.366,0;-11.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-16.366,-22.5,0;-17.366,-22.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-17.366,-6.5,0;-16.366,-6.5,0;-10.5,-1.366,0;-10.5,-.366,0;-16.366,-21.5,0;-17.366,-21.5,0;-5.5,-.366,0;-5.5,-1.366,0;-17.366,-7.5,0;-16.366,-7.5,0;-9.5,-1.366,0;-9.5,-.366,0;-16.366,-20.5,0;-17.366,-20.5,0;-6.5,-.366,0;-6.5,-1.366,0;-17.366,-8.5,0;-16.366,-8.5,0;-8.5,-1.366,0;-8.5,-.366,0;-16.366,-19.5,0;-17.366,-19.5,0;-7.5,-.366,0;-7.5,-1.366,0;-17.366,-9.5,0;-16.366,-9.5,0;-16.366,-18.5,0;-17.366,-18.5,0;-17.366,-10.5,0;-16.366,-10.5,0;-16.366,-17.5,0;-17.366,-17.5,0;-17.366,-11.5,0;-16.366,-11.5,0;-16.366,-16.5,0;-17.366,-16.5,0;-17.366,-12.5,0;-16.366,-12.5,0;-16.366,-15.5,0;-17.366,-15.5,0;-17.366,-13.5,0;-16.366,-13.5,0;-16.366,-14.5,0;-17.366,-14.5,0;-16.5,5,0;-15.5,5,0;-16.5,-1,0;-15.5,-1,0;-15.5,1,0;-16.5,1,0;-15.5,6,0;-16.5,0,0;-15.5,7,0;-16.5,7,0;-16,7.5,0;
DuplicatesChEBI184389_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184389_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184389_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184389_s0_p7.sdf