CompChem-Database: details for selected entry

ChEBI179096_s0_p7 (95143)

FormulaC39H74NO8P
MW715.99
InChIKeyMCKGFHJXGTVTMX-JGQOHXQGNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms124
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds123
Rotat_Bonds40
Unbranched_Chain18
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.58
logP10.1117
PSA145.81
MR207.169
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-504.6404
PM7_Total_Energy_ev-8518.10492
PM7_Electronic_Energy_ev-107862.97943
PM7_Dipole_Debye9.94991
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.894
PM7_LUMO_Energy_ev0.434
PM7_COSMO_Area_square_ang712.25
PM7_COSMO_Volue_cubic_ang1060.17
PM7_Electron_Affinity_ev-0.434
PM7_Ionization_Energy_ev8.894
PM7_Energy_Gap_ev9.328
PM7_Global_Hardness_ev4.664
PM7_Global_Softness_ev0.2144082332761578
PM7_Chemical_Potential_ev-4.23
PM7_Electronigativity_ev4.23
PM7_Back_Donation_Energy_ev-1.166
PM7_Electrophilicity_ev1.918192538593482
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(~{Z})-nonadec-9-enoyl]oxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCCCCCCC)CCCCC
Canonical_SMILESCCCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCCC
InChI1/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h12,14,18-19,37H,3-11,13,15-17,20-36,40H2,1-2H3,(H,43,44)/f/h40H
InChI_3D1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h12,14,18-19,37H,3-11,13,15-17,20-36,40H2,1-2H3,(H,43,44)/p+1/b14-12-,19-18-/t37-/m1/s1
AuxInfo1/1/N:8,7,16,15,24,23,30,17,34,9,33,1,27,2,20,10,12,4,3,11,18,19,25,26,31,32,28,29,21,22,13,14,35,36,37,38,39,5,6,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s21;s22;s24;s25s28;s26s29;s27;s30s33;;s35;;;s37s38;s35;d5;d6;;;s5s37;s6s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;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;s40;s40;s40;/rC:;-.5,-.866,0;-10.134,-11.2321,0;-11,-11.7321,0;-8.5,-.866,0;-10.134,-3.2321,0;-2.5,4.3301,0;-11,-20.7321,0;-.5,.866,0;-1.5,-.866,0;-10.134,-10.2321,0;-11,-12.7321,0;-7.5,-.866,0;-10.134,-4.2321,0;-2,3.4641,0;-11,-19.7321,0;-1,1.7321,0;-2.5,-.866,0;-10.134,-9.2321,0;-11,-13.7321,0;-6.5,-.866,0;-10.134,-5.2321,0;-1.5,2.5981,0;-11,-18.7321,0;-3.5,-.866,0;-10.134,-8.2321,0;-11,-14.7321,0;-5.5,-.866,0;-10.134,-6.2321,0;-11,-17.7321,0;-4.5,-.866,0;-10.134,-7.2321,0;-11,-15.7321,0;-11,-16.7321,0;-17,-1.7321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-9.2679,-2.7321,0;-14,-2.7321,0;-14,-.7321,0;-9,-1.7321,0;-11,-2.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-.25,-1.299,0;-9.701,-11.4821,0;-11.433,-11.4821,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-10.5,-20.7321,0;-11.5,-20.7321,0;-11,-21.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-10.5,-12.7321,0;-11.5,-12.7321,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-11.5,-19.7321,0;-10.5,-19.7321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,-9.2321,0;-9.634,-9.2321,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-6.5,-.366,0;-6.5,-1.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-11.5,-18.7321,0;-10.5,-18.7321,0;-3.5,-1.366,0;-3.5,-.366,0;-10.634,-8.2321,0;-9.634,-8.2321,0;-10.5,-14.7321,0;-11.5,-14.7321,0;-5.5,-.366,0;-5.5,-1.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-11.5,-17.7321,0;-10.5,-17.7321,0;-4.5,-1.366,0;-4.5,-.366,0;-10.634,-7.2321,0;-9.634,-7.2321,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-11.5,-16.7321,0;-10.5,-16.7321,0;-17,-2.2321,0;-17,-1.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;-18,-2.2321,0;-18,-1.2321,0;-18.5,-1.7321,0;
DuplicatesChEBI179096_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179096_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179096_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179096_s0_p7.sdf