CompChem-Database: details for selected entry

ChEBI190945_s0 (104814)

FormulaC39H76NO8P
MW718.01
InChIKeyBLMYNJDXEOSYBR-JGQOHXQGNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds125
Rotat_Bonds41
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.65
logP10.3357
PSA145.81
MR207.643
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-527.07184
PM7_Total_Energy_ev-8545.50263
PM7_Electronic_Energy_ev-112985.09548
PM7_Dipole_Debye7.50336
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.017
PM7_LUMO_Energy_ev-0.006
PM7_COSMO_Area_square_ang672.92
PM7_COSMO_Volue_cubic_ang1034.33
PM7_Electron_Affinity_ev0.006
PM7_Ionization_Energy_ev9.017
PM7_Energy_Gap_ev9.011
PM7_Global_Hardness_ev4.5055
PM7_Global_Softness_ev0.2219509488403063
PM7_Chemical_Potential_ev-4.5115
PM7_Electronigativity_ev4.5115
PM7_Back_Donation_Energy_ev-1.126375
PM7_Electrophilicity_ev2.258753995117079
OPENEYE_Name2-azaniumylethyl [(1~{S})-1-(hexadecanoyloxymethyl)-2-[(~{E})-octadec-9-enoyl]oxy-ethyl] phosphate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OP(=O)([O-])OCC[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=C/CCCCCCCC
InChI1/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)46-36-37(48-49(43,44)47-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/f/h40H
InChI_3D1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)46-36-37(48-49(43,44)47-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/p+1/b18-17+/t37-/m0/s1
AuxInfo1/1/N:5,6,11,12,17,18,23,24,26,28,20,30,14,32,8,34,2,1,33,7,31,13,29,19,27,25,22,21,16,15,10,9,35,36,38,37,39,4,3,40,43,42,41,44,46,45,47,48,49/E:(43,44)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s23;s22;s24;s27;s28;s29;s30;s31;s32s33;;s35;;;s37s38;s35;;d3;d4;;s3s37;s4s38;s36;s39;s41d44s47s48;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;s40;s40;s40;/rC:;-.5,-.866,0;-4,6.9282,0;-8,10.3923,0;-8.5,-.866,0;-15.5,23.3827,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-8.5,11.2583,0;-7.5,-.866,0;-15,22.5167,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-9,12.1244,0;-6.5,-.866,0;-14.5,21.6506,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-9.5,12.9904,0;-5.5,-.866,0;-14,20.7846,0;-2,3.4641,0;-4.5,-.866,0;-10,13.8564,0;-13.5,19.9186,0;-10.5,14.7224,0;-13,19.0526,0;-11,15.5885,0;-12.5,18.1865,0;-11.5,16.4545,0;-12,17.3205,0;-10.3301,6.1603,0;-9.4641,6.6603,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-11.1962,5.6603,0;-7.232,6.7942,0;-3.5,7.7942,0;-8.5,9.5263,0;-8.232,8.5263,0;-5,6.9282,0;-7,10.3923,0;-8.5981,7.1603,0;-6.866,8.1603,0;-7.732,7.6603,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-15.933,23.1327,0;-15.067,23.6327,0;-15.75,23.8157,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-8.933,11.0083,0;-8.067,11.5083,0;-7.5,-.366,0;-7.5,-1.366,0;-14.567,22.7667,0;-15.433,22.2667,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-9.433,11.8744,0;-8.567,12.3744,0;-6.5,-.366,0;-6.5,-1.366,0;-14.067,21.9006,0;-14.933,21.4006,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-9.933,12.7404,0;-9.067,13.2404,0;-5.5,-.366,0;-5.5,-1.366,0;-13.567,21.0346,0;-14.433,20.5346,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-10.433,13.6064,0;-9.567,14.1064,0;-13.067,20.1686,0;-13.933,19.6686,0;-10.933,14.4724,0;-10.067,14.9724,0;-12.567,19.3026,0;-13.433,18.8026,0;-11.433,15.3385,0;-10.567,15.8385,0;-12.067,18.4365,0;-12.933,17.9365,0;-11.933,16.2045,0;-11.067,16.7045,0;-11.567,17.5705,0;-12.433,17.0705,0;-10.0801,5.7272,0;-10.5801,6.5933,0;-9.7141,7.0933,0;-9.2141,6.2272,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-10.9462,5.2272,0;-11.4462,6.0933,0;-11.6292,5.4103,0;
DuplicatesChEBI190945_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190945_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190945_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190945_s0.sdf