CompChem-Database: details for selected entry

ChEBI178450_s0 (94582)

FormulaC42H82NO8P
MW760.09
InChIKeyWHRQOIXUKNUXCZ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds134
Rotat_Bonds42
Unbranched_Chain16
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.68
logP11.8
PSA118.17
MR220.474
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-526.14704
PM7_Total_Energy_ev-8994.9142
PM7_Electronic_Energy_ev-117783.26104
PM7_Dipole_Debye16.93072
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.204
PM7_LUMO_Energy_ev-0.667
PM7_COSMO_Area_square_ang729.78
PM7_COSMO_Volue_cubic_ang1087.04
PM7_Electron_Affinity_ev0.667
PM7_Ionization_Energy_ev8.204
PM7_Energy_Gap_ev7.537
PM7_Global_Hardness_ev3.7685
PM7_Global_Softness_ev0.265357569324665
PM7_Chemical_Potential_ev-4.4355
PM7_Electronigativity_ev4.4355
PM7_Back_Donation_Energy_ev-0.942125
PM7_Electrophilicity_ev2.6102773318296406
OPENEYE_Name[(2~{R})-2-heptadecanoyloxy-3-[(~{Z})-heptadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC)CCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCC/C=CCCCCCCC
InChI1/C42H82NO8P/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/h18,20,40H,6-17,19,21-39H2,1-5H3
InChI_3D1S/C42H82NO8P/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/h18,20,40H,6-17,19,21-39H2,1-5H3/p+1/b20-18-/t40-/m1/s1
AuxInfo1/0/N:5,6,7,8,9,14,15,20,21,26,27,22,30,16,32,10,34,1,36,2,37,11,35,17,33,23,31,28,29,24,25,18,19,12,13,38,39,40,41,42,3,4,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s23s24;s25;s27;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s7s8s9s38;;d3;d4;;s3s40;s4s42;s39;s41;s44d47s50s51;s1;s2;s5;s5;s5;s6;s6;s6;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;/rC:;-.5,-.866,0;3.5,-7.7942,0;6.366,-8.0263,0;-3.5,6.0622,0;20.2224,-.0263,0;11.3301,-9.6244,0;10.9641,-10.9904,0;9.9641,-9.2583,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;7.232,-7.5263,0;-3,5.1962,0;19.3564,-.5263,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;8.0981,-7.0263,0;-2.5,4.3301,0;18.4904,-1.0263,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;8.9641,-6.5263,0;-2,3.4641,0;17.6244,-1.5263,0;1.5,-4.3301,0;9.8301,-6.0263,0;16.7583,-2.0263,0;10.6962,-5.5263,0;15.8923,-2.5263,0;11.5622,-5.0263,0;15.0263,-3.0263,0;12.4282,-4.5263,0;14.1603,-3.5263,0;13.2942,-4.0263,0;9.5981,-10.6244,0;8.732,-11.1244,0;5,-8.6603,0;6,-10.3923,0;5.5,-9.5263,0;10.4641,-10.1244,0;6.134,-12.6244,0;3,-8.6603,0;5.5,-7.5263,0;7.5,-12.9904,0;4.5,-7.7942,0;6.366,-9.0263,0;7.866,-11.6244,0;6.5,-11.2583,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;20.4724,-.4593,0;19.9724,.4067,0;20.6555,.2237,0;11.0801,-9.1913,0;11.5801,-10.0574,0;11.7631,-9.3744,0;11.3971,-10.7404,0;10.5311,-11.2404,0;11.2141,-11.4234,0;9.5311,-9.5083,0;10.3971,-9.0083,0;9.7141,-8.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;6.982,-7.0933,0;7.482,-7.9593,0;-2.567,5.4462,0;-3.433,4.9462,0;19.1064,-.0933,0;19.6064,-.9593,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;7.8481,-6.5933,0;8.3481,-7.4593,0;-2.067,4.5801,0;-2.933,4.0801,0;18.2404,-.5933,0;18.7404,-1.4593,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;8.7141,-6.0933,0;9.2141,-6.9593,0;-1.567,3.7141,0;-2.433,3.2141,0;17.3744,-1.0933,0;17.8744,-1.9593,0;1.933,-4.0801,0;1.067,-4.5801,0;9.5801,-5.5933,0;10.0801,-6.4593,0;16.5083,-1.5933,0;17.0083,-2.4593,0;10.4462,-5.0933,0;10.9462,-5.9593,0;15.6423,-2.0933,0;16.1423,-2.9593,0;11.3122,-4.5933,0;11.8122,-5.4593,0;15.2763,-3.4593,0;14.7763,-2.5933,0;12.1782,-4.0933,0;12.6782,-4.9593,0;14.4103,-3.9593,0;13.9103,-3.0933,0;13.0442,-3.5933,0;13.5442,-4.4593,0;9.3481,-10.1913,0;9.8481,-11.0574,0;8.982,-11.5574,0;8.482,-10.6913,0;4.567,-8.9103,0;5.433,-8.4103,0;6.433,-10.1423,0;5.567,-10.6423,0;5.067,-9.7763,0;
DuplicatesChEBI178450_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178450_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178450_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178450_s0.sdf