CompChem-Database: details for selected entry

ChEBI179023_s0 (95074)

FormulaC42H80NO8P
MW758.07
InChIKeySMKWDVPQDCTXMH-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds41
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.03
logP11.576
PSA118.17
MR220
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-504.51233
PM7_Total_Energy_ev-8967.27637
PM7_Electronic_Energy_ev-119033.77687
PM7_Dipole_Debye15.74015
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.095
PM7_LUMO_Energy_ev-0.716
PM7_COSMO_Area_square_ang732.79
PM7_COSMO_Volue_cubic_ang1073.43
PM7_Electron_Affinity_ev0.716
PM7_Ionization_Energy_ev8.095
PM7_Energy_Gap_ev7.379
PM7_Global_Hardness_ev3.6895
PM7_Global_Softness_ev0.2710394362379726
PM7_Chemical_Potential_ev-4.4055
PM7_Electronigativity_ev4.4055
PM7_Back_Donation_Energy_ev-0.922375
PM7_Electrophilicity_ev2.6302249966120073
OPENEYE_Name[(2~{R})-2-hexadecanoyloxy-3-[(6~{Z},9~{Z})-octadeca-6,9-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC)CC=CCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCC/C=CC/C=CCCCCCCCC
InChI1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,24,26,40H,6-19,22-23,25,27-39H2,1-5H3
InChI_3D1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,24,26,40H,6-19,22-23,25,27-39H2,1-5H3/p+1/b21-20-,26-24-/t40-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,17,18,23,24,27,28,29,31,25,33,20,35,14,37,4,2,36,12,1,34,3,32,13,30,19,26,21,22,15,16,38,39,40,41,42,5,6,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15s19;s16;s17;s18;s20;s22;s23;s24;s25s27;s26;s28;s30;s31;s32;s33;s34;s35s36;;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;2,-5.1962,0;.7679,-7.7942,0;-4.5,9.5263,0;-12.2224,-15.2942,0;2.4019,-13.6244,0;3.7679,-13.9904,0;2.7679,-12.2583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;1.5,-4.3301,0;-.0981,-8.2942,0;-4,8.6603,0;-11.3564,-14.7942,0;.5,-2.5981,0;-1.5,4.3301,0;1,-3.4641,0;-.9641,-8.7942,0;-3.5,7.7942,0;-10.4904,-14.2942,0;-2,5.1962,0;-1.8301,-9.2942,0;-3,6.9282,0;-9.6244,-13.7942,0;-2.5,6.0622,0;-2.6962,-9.7942,0;-8.7583,-13.2942,0;-3.5622,-10.2942,0;-7.8923,-12.7942,0;-4.4282,-10.7942,0;-7.0263,-12.2942,0;-5.2942,-11.2942,0;-6.1603,-11.7942,0;4.134,-12.6244,0;5,-12.1244,0;2,-6.9282,0;3,-8.6603,0;2.5,-7.7942,0;3.2679,-13.1244,0;3.134,-10.8923,0;3,-5.1962,0;.7679,-6.7942,0;4.866,-9.8923,0;1.5,-6.0622,0;1.634,-8.2942,0;4.5,-11.2583,0;3.5,-9.5263,0;4,-10.3923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-4.933,9.2763,0;-4.067,9.7763,0;-4.75,9.9593,0;-12.4724,-14.8612,0;-11.9724,-15.7272,0;-12.6554,-15.5442,0;2.1519,-13.1913,0;2.6519,-14.0574,0;1.9689,-13.8744,0;3.3349,-14.2404,0;4.201,-13.7404,0;4.0179,-14.4234,0;3.201,-12.0083,0;2.3349,-12.5083,0;2.5179,-11.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-.3481,-7.8612,0;.1519,-8.7272,0;-3.567,8.9103,0;-4.433,8.4103,0;-11.1064,-15.2272,0;-11.6064,-14.3612,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;-1.2141,-8.3612,0;-.7141,-9.2272,0;-3.067,8.0442,0;-3.933,7.5442,0;-10.2404,-14.7272,0;-10.7404,-13.8612,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.0801,-8.8612,0;-1.5801,-9.7272,0;-2.567,7.1782,0;-3.433,6.6782,0;-9.3744,-14.2272,0;-9.8744,-13.3612,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.9462,-9.3612,0;-2.4462,-10.2272,0;-8.5083,-13.7272,0;-9.0083,-12.8612,0;-3.8122,-9.8612,0;-3.3122,-10.7272,0;-7.6423,-13.2272,0;-8.1423,-12.3612,0;-4.6782,-10.3612,0;-4.1782,-11.2272,0;-6.7763,-12.7272,0;-7.2763,-11.8612,0;-5.5442,-10.8612,0;-5.0442,-11.7272,0;-5.9103,-12.2272,0;-6.4103,-11.3612,0;3.884,-12.1913,0;4.384,-13.0574,0;5.25,-12.5574,0;5.433,-11.8744,0;2.433,-6.6782,0;1.567,-7.1782,0;2.567,-8.9103,0;3.433,-8.4103,0;2.933,-7.5442,0;
DuplicatesChEBI179023_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179023_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179023_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179023_s0.sdf