CompChem-Database: details for selected entry

ChEBI185380_s0_p7 (100012)

FormulaC52H100NO8P
MW898.34
InChIKeyMZUBGKNCBMATIH-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms163
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds162
Rotat_Bonds53
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP17.01
logP14.7442
PSA134.78
MR269.755
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-573.48957
PM7_Total_Energy_ev-10467.67293
PM7_Electronic_Energy_ev-134655.37765
PM7_Dipole_Debye10.06003
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.212
PM7_LUMO_Energy_ev0.341
PM7_COSMO_Area_square_ang962.52
PM7_COSMO_Volue_cubic_ang1304.3
PM7_Electron_Affinity_ev-0.341
PM7_Ionization_Energy_ev9.212
PM7_Energy_Gap_ev9.553
PM7_Global_Hardness_ev4.7765
PM7_Global_Softness_ev0.20935831675913325
PM7_Chemical_Potential_ev-4.4355
PM7_Electronigativity_ev4.4355
PM7_Back_Donation_Energy_ev-1.194125
PM7_Electrophilicity_ev2.059422197215534
OPENEYE_Name[(2~{S})-3-[(~{Z})-docos-13-enoyl]oxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] 2-(methylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH2+]C)O)COC(=O)CCCCCCCCCCC/C=CCCCCCCCC
InChI1/C52H100NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53-3)48-58-51(54)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h18-21,50,53H,4-17,22-49H2,1-3H3,(H,56,57)/f/h53H
InChI_3D1S/C52H100NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53-3)48-58-51(54)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h18-21,50,53H,4-17,22-49H2,1-3H3,(H,56,57)/p+1/b20-18-,21-19-/t50-/m0/s1
AuxInfo1/1/N:8,7,9,17,16,25,24,33,32,35,34,27,26,19,18,11,10,2,1,4,3,13,12,21,29,20,37,28,41,36,45,40,47,44,46,42,43,38,39,30,31,22,23,14,15,48,49,50,51,52,5,6,53,54,55,56,57,58,60,61,59,62/E:(56,57)/F:m/E:m/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s32;s27s33;s28;s29;s30;s31;s36;s37;s38;s39;s40s42;s41;s43;s45s46;;s48;;;s50s51;s9s48;d5;d6;;;s5s50;s6s52;s49;s51;d56s57s60s61;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;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;s53;s53;/rC:;-25.8564,9.732,0;-.5,-.866,0;-25.8564,8.732,0;-12.5,-.866,0;-13.7321,1.732,0;-4,6.9282,0;-32.7846,13.732,0;-8,8.6603,0;-.5,.866,0;-26.7224,10.232,0;-1.5,-.866,0;-24.9904,8.232,0;-11.5,-.866,0;-14.5981,2.232,0;-3.5,6.0622,0;-31.9186,13.232,0;-1,1.7321,0;-27.5885,10.732,0;-2.5,-.866,0;-24.1244,7.732,0;-10.5,-.866,0;-15.4641,2.732,0;-3,5.1962,0;-31.0526,12.732,0;-1.5,2.5981,0;-28.4545,11.232,0;-3.5,-.866,0;-23.2583,7.232,0;-9.5,-.866,0;-16.3301,3.232,0;-2.5,4.3301,0;-30.1865,12.232,0;-2,3.4641,0;-29.3205,11.732,0;-4.5,-.866,0;-22.3923,6.732,0;-8.5,-.866,0;-17.1962,3.732,0;-5.5,-.866,0;-21.5263,6.232,0;-7.5,-.866,0;-18.0622,4.232,0;-6.5,-.866,0;-20.6603,5.732,0;-18.9282,4.732,0;-19.7942,5.232,0;-9,6.9282,0;-9.5,6.0622,0;-12.5,.866,0;-11.5,2.5981,0;-12,1.732,0;-8.5,7.7942,0;-13,-1.7321,0;-13.7321,.732,0;-11.366,4.8301,0;-9.634,3.8301,0;-13,0,0;-12.866,2.232,0;-10,5.1961,0;-11,3.4641,0;-10.5,4.3301,0;.5,0,0;-25.4234,9.982,0;-.25,-1.299,0;-26.2894,8.482,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-33.0346,13.299,0;-32.5346,14.1651,0;-33.2176,13.982,0;-8.433,8.9103,0;-7.567,8.4103,0;-7.75,9.0933,0;-.933,.616,0;-.067,1.116,0;-26.9724,9.799,0;-26.4724,10.6651,0;-1.5,-.366,0;-1.5,-1.366,0;-24.7404,8.6651,0;-25.2404,7.799,0;-11.5,-1.366,0;-11.5,-.366,0;-14.8481,1.799,0;-14.3481,2.6651,0;-3.067,6.3122,0;-3.933,5.8122,0;-31.6686,13.6651,0;-32.1686,12.799,0;-1.433,1.4821,0;-.567,1.9821,0;-27.8385,10.299,0;-27.3385,11.1651,0;-2.5,-.366,0;-2.5,-1.366,0;-23.8744,8.1651,0;-24.3744,7.299,0;-10.5,-1.366,0;-10.5,-.366,0;-15.7141,2.299,0;-15.2141,3.1651,0;-2.567,5.4462,0;-3.433,4.9462,0;-30.8026,13.1651,0;-31.3026,12.299,0;-1.933,2.3481,0;-1.067,2.8481,0;-28.7045,10.799,0;-28.2045,11.6651,0;-3.5,-.366,0;-3.5,-1.366,0;-23.0083,7.6651,0;-23.5083,6.799,0;-9.5,-1.366,0;-9.5,-.366,0;-16.5801,2.799,0;-16.0801,3.6651,0;-2.067,4.5801,0;-2.933,4.0801,0;-29.9365,12.6651,0;-30.4365,11.799,0;-2.433,3.2141,0;-1.567,3.7141,0;-29.5705,11.299,0;-29.0705,12.1651,0;-4.5,-.366,0;-4.5,-1.366,0;-22.1423,7.1651,0;-22.6423,6.299,0;-8.5,-1.366,0;-8.5,-.366,0;-17.4462,3.299,0;-16.9462,4.1651,0;-5.5,-.366,0;-5.5,-1.366,0;-21.2763,6.6651,0;-21.7763,5.799,0;-7.5,-1.366,0;-7.5,-.366,0;-18.3122,3.799,0;-17.8122,4.6651,0;-6.5,-.366,0;-6.5,-1.366,0;-20.4103,6.1651,0;-20.9103,5.299,0;-19.1782,4.299,0;-18.6782,5.1651,0;-19.5442,5.6651,0;-20.0442,4.799,0;-9.433,7.1782,0;-8.567,6.6782,0;-9.067,5.8122,0;-9.933,6.3122,0;-12.067,.616,0;-12.933,1.116,0;-11.933,2.8481,0;-11.067,2.3481,0;-11.567,1.482,0;-8.067,7.5442,0;-8.933,8.0442,0;
DuplicatesChEBI185380_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185380_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185380_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185380_s0_p7.sdf