CompChem-Database: details for selected entry

ChEBI190231_s0 (104328)

FormulaC46H93N2O6P
MW801.22
InChIKeyDTPFQPFJIOUFBQ-SSTUQHAPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds148
Rotat_Bonds46
Unbranched_Chain22
Chiral_Centers2
ONatoms8
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP14.21
logP13.5321
PSA114.9
MR241.295
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-478.64261
PM7_Total_Energy_ev-9231.22818
PM7_Electronic_Energy_ev-132972.03812
PM7_Dipole_Debye14.81177
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.946
PM7_LUMO_Energy_ev-0.609
PM7_COSMO_Area_square_ang799.46
PM7_COSMO_Volue_cubic_ang1185.16
PM7_Electron_Affinity_ev0.609
PM7_Ionization_Energy_ev7.946
PM7_Energy_Gap_ev7.337
PM7_Global_Hardness_ev3.6685
PM7_Global_Softness_ev0.2725909772386534
PM7_Chemical_Potential_ev-4.2775
PM7_Electronigativity_ev4.2775
PM7_Back_Donation_Energy_ev-0.917125
PM7_Electrophilicity_ev2.4937994071146243
OPENEYE_Name[(~{E},2~{S},3~{S})-3-hydroxy-2-(tricosanoylamino)octadec-5-enyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](C/C=C/CCCCCCCCCCCC)O)CO[P@](=O)(OCC[N+](C)(C)C)O
InChI1/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h35,37,44-45,49H,6-34,36,38-43H2,1-5H3,(H-,47,50,51,52)/f/h47H
InChI_3D1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h35,37,44-45,49H,6-34,36,38-43H2,1-5H3,(H-,47,50,51,52)/p+1/b37-35+/t44-,45-/m0/s1
AuxInfo1/2/N:5,4,6,7,8,13,12,17,16,21,20,25,24,29,28,32,30,34,26,36,38,40,41,39,37,35,22,33,18,31,14,27,9,23,1,19,2,15,10,11,42,43,44,45,46,3,47,48,52,50,49,51,53,54,55/E:(3,4,5)(51,52)/F:m/E:m/CRV:48+1,51-1/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;;s42;;s44;s10s45;s3s45;s6s7s8s42;;d3;;s46;s43;s44;s49d51s53s54;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;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;s46;s47;s52;/rC:;-.5,-.866,0;.134,-4.9641,0;-6,10.3923,0;-11.2321,12.7224,0;5,-10.3923,0;3.634,-10.0263,0;5.366,-9.0263,0;-.5,.866,0;0,-1.7321,0;-.7321,-5.4641,0;-5.5,9.5263,0;-10.7321,11.8564,0;-1,1.7321,0;-1.2321,-4.5981,0;-5,8.6603,0;-10.2321,10.9904,0;-1.5,2.5981,0;-1.7321,-3.7321,0;-4.5,7.7942,0;-9.7321,10.1244,0;-2,3.4641,0;-2.2321,-2.866,0;-4,6.9282,0;-9.2321,9.2583,0;-2.5,4.3301,0;-2.7321,-2,0;-3.5,6.0622,0;-8.7321,8.3923,0;-3,5.1962,0;-3.2321,-1.134,0;-8.2321,7.5263,0;-3.7321,-.2679,0;-7.7321,6.6603,0;-4.2321,.5981,0;-7.2321,5.7942,0;-4.7321,1.4641,0;-6.7321,4.9282,0;-5.2321,2.3301,0;-6.2321,4.0622,0;-5.7321,3.1962,0;4,-8.6603,0;3.5,-7.7942,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;.134,-3.9641,0;4.5,-9.5263,0;3.366,-5.5622,0;1,-5.4641,0;1.634,-6.5622,0;1.366,-2.0981,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;.5,0,0;-1,-.866,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.25,10.8253,0;-10.799,12.9724,0;-11.6651,12.4724,0;-11.4821,13.1554,0;5.433,-10.1423,0;4.567,-10.6423,0;5.25,-10.8253,0;3.884,-10.4593,0;3.384,-9.5933,0;3.201,-10.2763,0;5.116,-8.5933,0;5.616,-9.4593,0;5.799,-8.7763,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.1651,-5.7141,0;-.4821,-5.8971,0;-5.067,9.7763,0;-5.933,9.2763,0;-11.1651,11.6064,0;-10.299,12.1064,0;-1.433,1.4821,0;-.567,1.9821,0;-.799,-4.3481,0;-1.6651,-4.8481,0;-4.567,8.9103,0;-5.433,8.4103,0;-10.6651,10.7404,0;-9.799,11.2404,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.299,-3.4821,0;-2.1651,-3.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-10.1651,9.8744,0;-9.299,10.3744,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.799,-2.616,0;-2.6651,-3.116,0;-3.567,7.1782,0;-4.433,6.6782,0;-9.6651,9.0083,0;-8.799,9.5083,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.299,-1.75,0;-3.1651,-2.25,0;-3.067,6.3122,0;-3.933,5.8122,0;-9.1651,8.1423,0;-8.299,8.6423,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.799,-.884,0;-3.6651,-1.384,0;-8.6651,7.2763,0;-7.799,7.7763,0;-3.299,-.0179,0;-4.1651,-.518,0;-8.1651,6.4103,0;-7.299,6.9103,0;-3.799,.8481,0;-4.6651,.3481,0;-7.6651,5.5442,0;-6.799,6.0442,0;-4.299,1.7141,0;-5.1651,1.2141,0;-7.1651,4.6782,0;-6.299,5.1782,0;-4.799,2.5801,0;-5.6651,2.0801,0;-6.6651,3.8122,0;-5.799,4.3122,0;-5.299,3.4462,0;-6.1651,2.9462,0;4.433,-8.4103,0;3.567,-8.9103,0;3.067,-8.0442,0;3.933,-7.5442,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.067,-2.8481,0;-.299,-3.7141,0;1.366,-1.5981,0;
DuplicatesChEBI190231_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190231_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190231_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190231_s0.sdf