CompChem-Database: details for selected entry

ChEBI179019_s0 (95070)

FormulaC42H80NO8P
MW758.07
InChIKeyRXPVDHQFHIMZPN-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds41
Unbranched_Chain16
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.62
logP11.576
PSA118.17
MR220
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-491.66387
PM7_Total_Energy_ev-8967.01956
PM7_Electronic_Energy_ev-110542.42667
PM7_Dipole_Debye16.91506
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.232
PM7_LUMO_Energy_ev-0.728
PM7_COSMO_Area_square_ang797.82
PM7_COSMO_Volue_cubic_ang1084.29
PM7_Electron_Affinity_ev0.728
PM7_Ionization_Energy_ev8.232
PM7_Energy_Gap_ev7.504
PM7_Global_Hardness_ev3.752
PM7_Global_Softness_ev0.26652452025586354
PM7_Chemical_Potential_ev-4.48
PM7_Electronigativity_ev4.48
PM7_Back_Donation_Energy_ev-0.938
PM7_Electrophilicity_ev2.674626865671642
OPENEYE_Name[(2~{R})-2,3-bis[[(~{Z})-heptadec-9-enoyl]oxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC)CCCCCCC
Canonical_SMILESCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3
InChI_3D1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,40H,6-17,22-39H2,1-5H3/p+1/b20-18-,21-19-/t40-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,18,19,26,27,34,35,28,29,20,21,12,13,1,2,3,4,14,15,22,23,30,31,36,37,32,33,24,25,16,17,38,39,40,41,42,5,6,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27s29;s30s32;s31s33;;s38;;;s40s41;s9s10s11s38;;d5;d6;;s5s40;s6s42;s39;s41;s44d47s50s51;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;/rC:;-1.4282,-16.2583,0;-.5,-.866,0;-.9282,-15.3923,0;-4.6962,-5.5981,0;-4.9282,-8.4641,0;-3.5,6.0622,0;-8.4282,-16.2583,0;-13.3564,-11.5981,0;-12.9904,-10.232,0;-11.9904,-11.9641,0;-.5,.866,0;-2.4282,-16.2583,0;0,-1.7321,0;-1.4282,-14.5263,0;-3.8301,-5.0981,0;-4.4282,-9.3301,0;-3,5.1962,0;-7.4282,-16.2583,0;-1,1.7321,0;-3.4282,-16.2583,0;.5,-2.5981,0;-1.9282,-13.6603,0;-2.9641,-4.5981,0;-3.9282,-10.1962,0;-2.5,4.3301,0;-6.4282,-16.2583,0;-1.5,2.5981,0;-4.4282,-16.2583,0;-.366,-3.0981,0;-2.4282,-12.7942,0;-2.0981,-4.0981,0;-3.4282,-11.0622,0;-2,3.4641,0;-5.4282,-16.2583,0;-1.2321,-3.5981,0;-2.9282,-11.9282,0;-11.6244,-10.5981,0;-10.7583,-10.0981,0;-5.5622,-7.0981,0;-7.2942,-8.0981,0;-6.4282,-7.5981,0;-12.4904,-11.0981,0;-8.5263,-9.9641,0;-5.5622,-5.0981,0;-4.4282,-7.5981,0;-9.5263,-8.232,0;-4.6962,-6.5981,0;-5.9282,-8.4641,0;-9.8923,-9.5981,0;-8.1603,-8.5981,0;-9.0263,-9.0981,0;.5,0,0;-1.1782,-16.6913,0;-1,-.866,0;-.4282,-15.3923,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-8.4282,-15.7583,0;-8.4282,-16.7583,0;-8.9282,-16.2583,0;-13.1064,-12.0311,0;-13.6064,-11.1651,0;-13.7894,-11.8481,0;-13.4234,-10.482,0;-12.5574,-9.982,0;-13.2404,-9.799,0;-11.5574,-11.7141,0;-12.4234,-12.2141,0;-11.7404,-12.3971,0;-.933,.616,0;-.067,1.116,0;-2.4282,-15.7583,0;-2.4282,-16.7583,0;.433,-1.4821,0;-.433,-1.9821,0;-1.8612,-14.7763,0;-.9952,-14.2763,0;-4.0801,-4.6651,0;-3.5801,-5.5311,0;-3.9952,-9.0801,0;-4.8612,-9.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;-7.4282,-16.7583,0;-7.4282,-15.7583,0;-1.433,1.4821,0;-.567,1.9821,0;-3.4282,-15.7583,0;-3.4282,-16.7583,0;.75,-3.0311,0;.933,-2.3481,0;-2.3612,-13.9103,0;-1.4952,-13.4103,0;-3.2141,-4.1651,0;-2.7141,-5.0311,0;-3.4952,-9.9462,0;-4.3612,-10.4462,0;-2.067,4.5801,0;-2.933,4.0801,0;-6.4282,-16.7583,0;-6.4282,-15.7583,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.4282,-15.7583,0;-4.4282,-16.7583,0;-.116,-3.5311,0;-.616,-2.6651,0;-2.8612,-13.0442,0;-1.9952,-12.5442,0;-2.3481,-3.6651,0;-1.8481,-4.5311,0;-2.9952,-10.8122,0;-3.8612,-11.3122,0;-1.567,3.7141,0;-2.433,3.2141,0;-5.4282,-16.7583,0;-5.4282,-15.7583,0;-.9821,-4.0311,0;-1.4821,-3.1651,0;-3.3612,-12.1782,0;-2.4952,-11.6782,0;-11.3744,-11.0311,0;-11.8744,-10.1651,0;-11.0083,-9.6651,0;-10.5083,-10.5311,0;-5.8122,-6.6651,0;-5.3122,-7.5311,0;-7.0442,-8.5311,0;-7.5442,-7.6651,0;-6.6782,-7.1651,0;
DuplicatesChEBI179019_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179019_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179019_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179019_s0.sdf