CompChem-Database: details for selected entry

ChEBI189891_s0_p7 (104003)

FormulaC50H77NO10P
MW883.13
InChIKeyMJXPIPUEGBWANA-RBNQEJCGNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms141
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds140
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.54
logP11.6739
PSA183.11
MR258.026
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-522.82384
PM7_Total_Energy_ev-10499.09415
PM7_Electronic_Energy_ev-154108.96718
PM7_Dipole_Debye20.48886
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.964
PM7_LUMO_Energy_ev2.515
PM7_COSMO_Area_square_ang756.19
PM7_COSMO_Volue_cubic_ang1228.61
PM7_Electron_Affinity_ev-2.515
PM7_Ionization_Energy_ev5.964
PM7_Energy_Gap_ev8.479
PM7_Global_Hardness_ev4.2395
PM7_Global_Softness_ev0.23587687227267368
PM7_Chemical_Potential_ev-1.7245
PM7_Electronigativity_ev1.7245
PM7_Back_Donation_Energy_ev-1.059875
PM7_Electrophilicity_ev0.35073714471046114
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C50H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35,37,46-47H,3-5,7,9-10,15-16,21-22,27-28,33-34,36,38-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/fC50H77NO10P/h51H/q-1
InChI_3D1S/C50H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35,37,46-47H,3-5,7,9-10,15-16,21-22,27-28,33-34,36,38-45,51H2,1-2H3,(H,54,55)(H,56,57)/p+1/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-/t46-,47+/m1/s1
AuxInfo1/1/N:25,24,40,34,44,17,41,13,36,30,19,9,15,5,32,26,11,1,7,3,29,28,4,8,2,12,27,33,6,16,10,20,31,37,14,42,18,45,35,43,38,39,47,48,46,50,49,21,22,23,51,52,53,54,56,55,57,58,61,60,59,62/E:(54,55)(56,57)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s5;s2s6;s3s8;s4s7;s9s13;s10s14;s11s15;s12s16;s17s24;s18;s19;s20;s21s35;s22;s25;s36;s37;s39;s40s41;s42s43;;;;s23s46;s47s48;s49;d21;d22;d23;;s23;;s21s47;s22s50;s46;s48;d55s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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;s50;s51;s51;s51;/rC:;-4.5263,-16.6244,0;-.5,-.866,0;-5.3923,-16.1244,0;-1,1.7321,0;-2.7942,-15.6244,0;-5.3923,-14.1244,0;.5,-2.5981,0;-.5,2.5981,0;-1.9282,-16.1244,0;-6.2583,-13.6244,0;0,-3.4641,0;-1.5,4.3301,0;-.1962,-15.1244,0;-6.2583,-11.6244,0;1,-5.1962,0;-1,5.1962,0;.6699,-15.6244,0;-7.1244,-11.1244,0;.5,-6.0622,0;3.2679,-14.1244,0;3.5,-11.2583,0;10.6962,-9.9904,0;-2,6.9282,0;-7.1244,-6.1244,0;-.5,.866,0;-3.6603,-16.1244,0;0,-1.7321,0;-5.3923,-15.1244,0;-1,3.4641,0;-1.0622,-15.6244,0;-6.2583,-12.6244,0;.5,-4.3301,0;-1.5,6.0622,0;1.5359,-15.1244,0;-7.1244,-10.1244,0;1,-6.9282,0;2.4019,-14.6244,0;3,-10.3923,0;-7.1244,-7.1244,0;-7.1244,-9.1244,0;1.5,-7.7942,0;2.5,-9.5263,0;-7.1244,-8.1244,0;2,-8.6603,0;9.3301,-9.6244,0;4.134,-12.6244,0;5.866,-11.6244,0;10.1962,-9.1244,0;5,-12.1244,0;11.0622,-8.6244,0;4.134,-14.6244,0;3,-12.1244,0;10.1961,-10.8564,0;7.0981,-9.7583,0;11.6962,-9.9904,0;8.0981,-11.4904,0;3.2679,-13.1244,0;4.5,-11.2583,0;8.4641,-10.1244,0;6.732,-11.1244,0;7.5981,-10.6244,0;.5,0,0;-4.5263,-17.1244,0;-1,-.866,0;-5.8253,-16.3744,0;-1.5,1.7321,0;-2.7942,-15.1244,0;-4.9593,-13.8744,0;1,-2.5981,0;0,2.5981,0;-1.9282,-16.6244,0;-6.6914,-13.8744,0;-.5,-3.4641,0;-2,4.3301,0;-.1962,-14.6244,0;-5.8253,-11.3744,0;1.5,-5.1962,0;-.5,5.1962,0;.6699,-16.1244,0;-7.5574,-11.3744,0;0,-6.0622,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-6.6244,-6.1244,0;-7.6244,-6.1244,0;-7.1244,-5.6244,0;-.933,.616,0;-.067,1.116,0;-3.9103,-15.6913,0;-3.4103,-16.5574,0;.433,-1.4821,0;-.433,-1.9821,0;-4.8923,-15.1244,0;-5.8923,-15.1244,0;-1.433,3.2141,0;-.567,3.7141,0;-1.3122,-15.1913,0;-.8122,-16.0574,0;-5.7583,-12.6244,0;-6.7583,-12.6244,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.2859,-14.6913,0;1.7859,-15.5574,0;-6.6244,-10.1244,0;-7.6244,-10.1244,0;1.433,-6.6782,0;.567,-7.1782,0;2.6519,-15.0574,0;2.1519,-14.1913,0;2.567,-10.6423,0;3.433,-10.1423,0;-7.6244,-7.1244,0;-6.6244,-7.1244,0;-6.6244,-9.1244,0;-7.6244,-9.1244,0;1.933,-7.5442,0;1.067,-8.0442,0;2.067,-9.7763,0;2.933,-9.2763,0;-7.6244,-8.1244,0;-6.6244,-8.1244,0;2.433,-8.4103,0;1.567,-8.9103,0;9.5801,-10.0574,0;9.0801,-9.1914,0;4.384,-13.0574,0;3.884,-12.1913,0;5.616,-11.1913,0;6.116,-12.0574,0;9.9462,-8.6914,0;5.25,-12.5574,0;10.8122,-8.1914,0;11.3122,-9.0574,0;11.4952,-8.3744,0;
DuplicatesChEBI189891_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189891_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189891_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189891_s0_p7.sdf