CompChem-Database: details for selected entry

ChEBI190238_s0 (104335)

FormulaC49H97N2O6P
MW841.29
InChIKeyYSBPFTMPDUADMI-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds155
Rotat_Bonds48
Unbranched_Chain25
Chiral_Centers2
ONatoms8
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP15.04
logP14.4784
PSA114.9
MR255.242
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-468.49731
PM7_Total_Energy_ev-9653.54428
PM7_Electronic_Energy_ev-131428.25096
PM7_Dipole_Debye15.50595
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.884
PM7_LUMO_Energy_ev-0.237
PM7_COSMO_Area_square_ang892.19
PM7_COSMO_Volue_cubic_ang1238.21
PM7_Electron_Affinity_ev0.237
PM7_Ionization_Energy_ev7.884
PM7_Energy_Gap_ev7.647
PM7_Global_Hardness_ev3.8235
PM7_Global_Softness_ev0.2615404733882568
PM7_Chemical_Potential_ev-4.0605
PM7_Electronigativity_ev4.0605
PM7_Back_Donation_Energy_ev-0.955875
PM7_Electrophilicity_ev2.1560952334248724
OPENEYE_Name[(~{E},2~{S},3~{S})-2-[[(~{E})-hexacos-3-enoyl]amino]-3-hydroxy-octadec-5-enyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCCCCCCCCCCCCCCC)CC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(CC=CCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC/C=C/CC(=O)N[C@H]([C@H](C/C=C/CCCCCCCCCCCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C49H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h38-41,47-48,52H,6-37,42-46H2,1-5H3,(H-,50,53,54,55)/f/h50H
InChI_3D1S/C49H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h38-41,47-48,52H,6-37,42-46H2,1-5H3,(H-,50,53,54,55)/p+1/b40-38+,41-39+/t47-,48-/m0/s1
AuxInfo1/2/N:7,6,8,9,10,16,15,20,19,24,23,28,27,32,31,35,34,37,30,39,41,43,44,42,40,38,36,33,29,26,25,22,21,18,17,13,12,3,2,4,1,14,11,45,46,47,48,49,5,50,51,55,53,52,54,56,57,58/E:(3,4,5)(54,55)/F:m/E:m/CRV:51+1,54-1/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;s1s5;s2;s3;s4;s6;s7;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s31;s32;s33;s35;s36;s37;s38;s39;s40;s41;s42s43;;s45;;s47;s14s48;s5s48;s8s9s10s45;;d5;;s49;s46;s47;s52d54s56s57;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s49;s50;s55;/rC:;-.5,-.866,0;1.5981,5.9641,0;1.5981,4.9641,0;-1,1.7321,0;11.9904,11.9641,0;10.5,-19.9186,0;-7.9282,-.5359,0;-6.5622,-.9019,0;-7.5622,.8301,0;-.5,.866,0;0,-1.7321,0;2.4641,6.4641,0;.7321,4.4641,0;11.1244,11.4641,0;10,-19.0526,0;.5,-2.5981,0;3.3301,6.9641,0;10.2583,10.9641,0;9.5,-18.1865,0;1,-3.4641,0;4.1962,7.4641,0;9.3923,10.4641,0;9,-17.3205,0;1.5,-4.3301,0;5.0622,7.9641,0;8.5263,9.9641,0;8.5,-16.4545,0;2,-5.1962,0;5.9282,8.4641,0;7.6603,9.4641,0;8,-15.5885,0;2.5,-6.0622,0;6.7942,8.9641,0;7.5,-14.7224,0;3,-6.9282,0;7,-13.8564,0;3.5,-7.7942,0;6.5,-12.9904,0;4,-8.6603,0;6,-12.1244,0;4.5,-9.5263,0;5.5,-11.2583,0;5,-10.3923,0;-6.1962,.4641,0;-5.3301,.9641,0;-1.866,2.9641,0;-1,3.4641,0;-.134,3.9641,0;-.5,2.5981,0;-7.0622,-.0359,0;-4.0981,2.8301,0;-2,1.7321,0;-3.0981,1.0981,0;-.634,4.8301,0;-4.4641,1.4641,0;-2.7321,2.4641,0;-3.5981,1.9641,0;.5,0,0;-1,-.866,0;1.1651,6.2141,0;2.0311,4.7141,0;12.2404,11.5311,0;11.7404,12.3971,0;12.4234,12.2141,0;10.067,-20.1686,0;10.933,-19.6686,0;10.75,-20.3516,0;-8.1782,-.1029,0;-7.6782,-.9689,0;-8.3612,-.7859,0;-6.9952,-1.1519,0;-6.1292,-.6519,0;-6.3122,-1.3349,0;-7.1292,1.0801,0;-7.8122,1.2631,0;-7.9952,.5801,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.7141,6.0311,0;2.2141,6.8971,0;.4821,4.8971,0;.9821,4.0311,0;10.8744,11.8971,0;11.3744,11.0311,0;10.433,-18.8026,0;9.567,-19.3026,0;.933,-2.3481,0;.067,-2.8481,0;3.5801,6.5311,0;3.0801,7.3971,0;10.0083,11.3971,0;10.5083,10.5311,0;9.933,-17.9365,0;9.067,-18.4365,0;1.433,-3.2141,0;.567,-3.7141,0;4.4462,7.0311,0;3.9462,7.8971,0;9.1423,10.8971,0;9.6423,10.0311,0;9.433,-17.0705,0;8.567,-17.5705,0;1.933,-4.0801,0;1.067,-4.5801,0;5.3122,7.5311,0;4.8122,8.3971,0;8.2763,10.3971,0;8.7763,9.5311,0;8.933,-16.2045,0;8.067,-16.7045,0;2.433,-4.9462,0;1.567,-5.4462,0;6.1782,8.0311,0;5.6782,8.8971,0;7.4103,9.8971,0;7.9103,9.0311,0;8.433,-15.3385,0;7.567,-15.8385,0;2.067,-6.3122,0;2.933,-5.8122,0;7.0442,8.5311,0;6.5442,9.3971,0;7.933,-14.4724,0;7.067,-14.9724,0;2.567,-7.1782,0;3.433,-6.6782,0;7.433,-13.6064,0;6.567,-14.1064,0;3.067,-8.0442,0;3.933,-7.5442,0;6.933,-12.7404,0;6.067,-13.2404,0;3.567,-8.9103,0;4.433,-8.4103,0;6.433,-11.8744,0;5.567,-12.3744,0;4.067,-9.7763,0;4.933,-9.2763,0;5.933,-11.0083,0;5.067,-11.5083,0;4.567,-10.6423,0;5.433,-10.1423,0;-6.4462,.8971,0;-5.9462,.0311,0;-5.0801,.5311,0;-5.5801,1.3971,0;-2.116,3.3971,0;-1.616,2.5311,0;-1.25,3.8971,0;.116,3.5311,0;0,2.5981,0;-.384,5.2631,0;
DuplicatesChEBI190238_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190238_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190238_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190238_s0.sdf