CompChem-Database: details for selected entry

ChEBI184395_s0_p7 (99124)

FormulaC49H96NO8P
MW858.27
InChIKeyCIZWOIPPQITKAD-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds155
Rotat_Bonds51
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP16.59
logP14.2367
PSA145.81
MR255.713
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-582.82037
PM7_Total_Energy_ev-10045.43752
PM7_Electronic_Energy_ev-140360.32832
PM7_Dipole_Debye11.64551
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.068
PM7_LUMO_Energy_ev0.801
PM7_COSMO_Area_square_ang852.75
PM7_COSMO_Volue_cubic_ang1265.47
PM7_Electron_Affinity_ev-0.801
PM7_Ionization_Energy_ev9.068
PM7_Energy_Gap_ev9.869
PM7_Global_Hardness_ev4.9345
PM7_Global_Softness_ev0.2026547775863816
PM7_Chemical_Potential_ev-4.1335
PM7_Electronigativity_ev4.1335
PM7_Back_Donation_Energy_ev-1.233625
PM7_Electrophilicity_ev1.7312617539771
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-icosanoyloxy-3-[(~{Z})-tetracos-15-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC
InChI1/C49H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h17,19,47H,3-16,18,20-46,50H2,1-2H3,(H,53,54)/f/h50H
InChI_3D1S/C49H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h17,19,47H,3-16,18,20-46,50H2,1-2H3,(H,53,54)/p+1/b19-17-/t47-/m1/s1
AuxInfo1/1/N:5,6,11,12,17,18,23,24,25,29,19,33,13,37,7,40,1,42,2,44,8,14,20,26,43,30,34,41,38,39,35,36,31,32,27,28,21,22,15,16,9,10,45,46,47,48,49,3,4,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:m/E:m/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34s35;s36;s37;s39;s40;s41;s42s43;;s45;;;s47s48;s45;d3;d4;;;s3s47;s4s49;s46;s48;d53s54s57s58;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;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;s45;s46;s46;s47;s47;s48;s48;s49;s50;s50;s50;/rC:;-.5,-.866,0;-14.5,-.866,0;-15.7321,1.732,0;-4,6.9282,0;-32.1865,11.232,0;-.5,.866,0;-1.5,-.866,0;-13.5,-.866,0;-16.5981,2.232,0;-3.5,6.0622,0;-31.3205,10.732,0;-1,1.7321,0;-2.5,-.866,0;-12.5,-.866,0;-17.4641,2.732,0;-3,5.1962,0;-30.4545,10.232,0;-1.5,2.5981,0;-3.5,-.866,0;-11.5,-.866,0;-18.3301,3.232,0;-2.5,4.3301,0;-29.5885,9.732,0;-2,3.4641,0;-4.5,-.866,0;-10.5,-.866,0;-19.1962,3.732,0;-28.7224,9.232,0;-5.5,-.866,0;-9.5,-.866,0;-20.0622,4.232,0;-27.8564,8.732,0;-6.5,-.866,0;-8.5,-.866,0;-20.9282,4.732,0;-26.9904,8.232,0;-7.5,-.866,0;-21.7942,5.232,0;-26.1244,7.732,0;-22.6603,5.732,0;-25.2583,7.232,0;-23.5263,6.232,0;-24.3923,6.732,0;-11,6.9282,0;-11.5,6.0622,0;-14.5,.866,0;-13.5,2.5981,0;-14,1.732,0;-10.5,7.7942,0;-15,-1.7321,0;-15.7321,.732,0;-13.366,4.8301,0;-11.634,3.8301,0;-15,0,0;-14.866,2.232,0;-12,5.1961,0;-13,3.4641,0;-12.5,4.3301,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-32.4365,10.799,0;-31.9365,11.6651,0;-32.6196,11.482,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.5,-1.366,0;-13.5,-.366,0;-16.8481,1.799,0;-16.3481,2.6651,0;-3.067,6.3122,0;-3.933,5.8122,0;-31.0705,11.1651,0;-31.5705,10.299,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-12.5,-1.366,0;-12.5,-.366,0;-17.7141,2.299,0;-17.2141,3.1651,0;-2.567,5.4462,0;-3.433,4.9462,0;-30.2045,10.6651,0;-30.7045,9.799,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-18.5801,2.799,0;-18.0801,3.6651,0;-2.067,4.5801,0;-2.933,4.0801,0;-29.3385,10.1651,0;-29.8385,9.299,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-10.5,-1.366,0;-10.5,-.366,0;-19.4462,3.299,0;-18.9462,4.1651,0;-28.4724,9.6651,0;-28.9724,8.799,0;-5.5,-.366,0;-5.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-20.3122,3.799,0;-19.8122,4.6651,0;-27.6064,9.1651,0;-28.1064,8.299,0;-6.5,-.366,0;-6.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-21.1782,4.299,0;-20.6782,5.1651,0;-26.7404,8.6651,0;-27.2404,7.799,0;-7.5,-.366,0;-7.5,-1.366,0;-22.0442,4.799,0;-21.5442,5.6651,0;-25.8744,8.1651,0;-26.3744,7.299,0;-22.9103,5.299,0;-22.4103,6.1651,0;-25.0083,7.6651,0;-25.5083,6.799,0;-23.7763,5.799,0;-23.2763,6.6651,0;-24.1423,7.1651,0;-24.6423,6.299,0;-11.433,7.1782,0;-10.567,6.6782,0;-11.067,5.8122,0;-11.933,6.3122,0;-14.067,.616,0;-14.933,1.116,0;-13.933,2.8481,0;-13.067,2.3481,0;-13.567,1.482,0;-10.933,8.0442,0;-10.067,7.5442,0;-10.25,8.2272,0;
DuplicatesChEBI184395_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184395_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184395_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184395_s0_p7.sdf