CompChem-Database: details for selected entry

ChEBI184703_s0_p7 (99399)

FormulaC48H94NO8P
MW844.25
InChIKeyKBWQYFQWPHSVHQ-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds152
Rotat_Bonds50
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP16.1
logP13.4078
PSA134.78
MR251.001
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-572.23597
PM7_Total_Energy_ev-9895.56381
PM7_Electronic_Energy_ev-122336.3811
PM7_Dipole_Debye9.89897
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.202
PM7_LUMO_Energy_ev0.351
PM7_COSMO_Area_square_ang945.84
PM7_COSMO_Volue_cubic_ang1210.6
PM7_Electron_Affinity_ev-0.351
PM7_Ionization_Energy_ev9.202
PM7_Energy_Gap_ev9.553
PM7_Global_Hardness_ev4.7765
PM7_Global_Softness_ev0.20935831675913325
PM7_Chemical_Potential_ev-4.4255
PM7_Electronigativity_ev4.4255
PM7_Back_Donation_Energy_ev-1.194125
PM7_Electrophilicity_ev2.050146576991521
OPENEYE_Name2-(methylammonio)ethyl [(2~{S})-2-octadecanoyloxy-3-[(~{Z})-tetracos-15-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH2+]C)O)COC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC
InChI1/C48H94NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-26-19-17-15-13-11-9-7-5-2/h18,20,46,49H,4-17,19,21-45H2,1-3H3,(H,52,53)/f/h49H
InChI_3D1S/C48H94NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-26-19-17-15-13-11-9-7-5-2/h18,20,46,49H,4-17,19,21-45H2,1-3H3,(H,52,53)/p+1/b20-18-/t46-/m0/s1
AuxInfo1/1/N:5,6,7,12,13,18,19,24,25,26,30,20,34,14,38,8,41,1,43,2,9,15,21,27,31,42,35,39,40,36,37,32,33,28,29,22,23,16,17,10,11,44,45,46,47,48,3,4,49,50,51,52,53,54,56,57,55,58/E:(52,53)/F:m/E:m/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;s37;s38;s40;s41s42;;s44;;;s46s47;s7s44;d3;d4;;;s3s46;s4s48;s45;s47;d52s53s56s57;s1;s2;s5;s5;s5;s6;s6;s6;s7;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;s49;s49;/rC:;-.5,-.866,0;-14.5,-.866,0;-16.134,-3.2321,0;-4,6.9282,0;-16.134,-20.2321,0;-25,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-13.5,-.866,0;-16.134,-4.2321,0;-3.5,6.0622,0;-16.134,-19.2321,0;-1,1.7321,0;-2.5,-.866,0;-12.5,-.866,0;-16.134,-5.2321,0;-3,5.1962,0;-16.134,-18.2321,0;-1.5,2.5981,0;-3.5,-.866,0;-11.5,-.866,0;-16.134,-6.2321,0;-2.5,4.3301,0;-16.134,-17.2321,0;-2,3.4641,0;-4.5,-.866,0;-10.5,-.866,0;-16.134,-7.2321,0;-16.134,-16.2321,0;-5.5,-.866,0;-9.5,-.866,0;-16.134,-8.2321,0;-16.134,-15.2321,0;-6.5,-.866,0;-8.5,-.866,0;-16.134,-9.2321,0;-16.134,-14.2321,0;-7.5,-.866,0;-16.134,-10.2321,0;-16.134,-13.2321,0;-16.134,-11.2321,0;-16.134,-12.2321,0;-23,-1.7321,0;-22,-1.7321,0;-16,-1.7321,0;-18,-1.7321,0;-17,-1.7321,0;-24,-1.7321,0;-15,0,0;-15.2679,-2.7321,0;-20,-2.7321,0;-20,-.7321,0;-15,-1.7321,0;-17,-2.7321,0;-21,-1.7321,0;-19,-1.7321,0;-20,-1.7321,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-15.634,-20.2321,0;-16.634,-20.2321,0;-16.134,-20.7321,0;-25,-2.2321,0;-25,-1.2321,0;-25.5,-1.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.5,-.366,0;-13.5,-1.366,0;-15.634,-4.2321,0;-16.634,-4.2321,0;-3.067,6.3122,0;-3.933,5.8122,0;-16.634,-19.2321,0;-15.634,-19.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-12.5,-.366,0;-12.5,-1.366,0;-15.634,-5.2321,0;-16.634,-5.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;-16.634,-18.2321,0;-15.634,-18.2321,0;-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;-15.634,-6.2321,0;-16.634,-6.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;-16.634,-17.2321,0;-15.634,-17.2321,0;-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;-15.634,-7.2321,0;-16.634,-7.2321,0;-16.634,-16.2321,0;-15.634,-16.2321,0;-5.5,-.366,0;-5.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-15.634,-8.2321,0;-16.634,-8.2321,0;-16.634,-15.2321,0;-15.634,-15.2321,0;-6.5,-.366,0;-6.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-15.634,-9.2321,0;-16.634,-9.2321,0;-16.634,-14.2321,0;-15.634,-14.2321,0;-7.5,-.366,0;-7.5,-1.366,0;-15.634,-10.2321,0;-16.634,-10.2321,0;-16.634,-13.2321,0;-15.634,-13.2321,0;-15.634,-11.2321,0;-16.634,-11.2321,0;-16.634,-12.2321,0;-15.634,-12.2321,0;-23,-2.2321,0;-23,-1.2321,0;-22,-1.2321,0;-22,-2.2321,0;-16,-1.2321,0;-16,-2.2321,0;-18,-2.2321,0;-18,-1.2321,0;-17,-1.2321,0;-24,-1.2321,0;-24,-2.2321,0;
DuplicatesChEBI184703_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184703_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184703_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184703_s0_p7.sdf