CompChem-Database: details for selected entry

ChEBI178374_s0_p7 (94510)

FormulaC37H72NO8P
MW689.95
InChIKeyVRFLBKDYCLYNCT-GLAYEKRENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms120
Number_Heavy_Atoms47
Number_Rings0
Number_Bonds119
Rotat_Bonds39
Unbranched_Chain18
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.66
logP9.5555
PSA145.81
MR198.029
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-520.27584
PM7_Total_Energy_ev-8246.2043
PM7_Electronic_Energy_ev-99709.75255
PM7_Dipole_Debye10.70715
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.887
PM7_LUMO_Energy_ev0.708
PM7_COSMO_Area_square_ang732.43
PM7_COSMO_Volue_cubic_ang957.92
PM7_Electron_Affinity_ev-0.708
PM7_Ionization_Energy_ev8.887
PM7_Energy_Gap_ev9.595
PM7_Global_Hardness_ev4.7975
PM7_Global_Softness_ev0.20844189682126107
PM7_Chemical_Potential_ev-4.0895
PM7_Electronigativity_ev4.0895
PM7_Back_Donation_Energy_ev-1.199375
PM7_Electrophilicity_ev1.7429922094841064
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(~{Z})-nonadec-9-enoyl]oxy-3-tridecanoyloxy-propyl] phosphate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILESCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI1/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34,38H2,1-2H3,(H,41,42)/f/h38H
InChI_3D1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34,38H2,1-2H3,(H,41,42)/p+1/b18-17-/t35-/m1/s1
AuxInfo1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,32,14,8,2,1,7,13,30,19,27,25,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20;s21;s23s26;s24;s27;s29;s30s31;;s33;;;s35s36;s33;d3;d4;;;s3s35;s4s37;s34;s36;d41s42s45s46;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;s38;s38;s38;/rC:;-.5,-.866,0;-6.5981,8.1603,0;-4,6.9282,0;4,-8.6603,0;-6.5981,20.1603,0;-.5,.866,0;0,-1.7321,0;-6.5981,9.1603,0;-3.5,6.0622,0;3.5,-7.7942,0;-6.5981,19.1603,0;-1,1.7321,0;.5,-2.5981,0;-6.5981,10.1603,0;-3,5.1962,0;3,-6.9282,0;-6.5981,18.1603,0;-1.5,2.5981,0;1,-3.4641,0;-6.5981,11.1603,0;-2.5,4.3301,0;2.5,-6.0622,0;-6.5981,17.1603,0;-2,3.4641,0;1.5,-4.3301,0;-6.5981,12.1603,0;2,-5.1962,0;-6.5981,16.1603,0;-6.5981,13.1603,0;-6.5981,15.1603,0;-6.5981,14.1603,0;1.1962,11.6603,0;.3301,11.1603,0;-4.866,8.1603,0;-3.134,9.1603,0;-4,8.6603,0;2.0622,12.1603,0;-7.4641,7.6603,0;-5,6.9282,0;-.9019,9.2942,0;-1.9019,11.0263,0;-5.732,7.6603,0;-3.5,7.7942,0;-.5359,10.6603,0;-2.2679,9.6603,0;-1.4019,10.1603,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-7.0981,20.1603,0;-6.0981,20.1603,0;-6.5981,20.6603,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-7.0981,9.1603,0;-6.0981,9.1603,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;-6.0981,19.1603,0;-7.0981,19.1603,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-7.0981,10.1603,0;-6.0981,10.1603,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;-6.0981,18.1603,0;-7.0981,18.1603,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-7.0981,11.1603,0;-6.0981,11.1603,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-6.0981,17.1603,0;-7.0981,17.1603,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-7.0981,12.1603,0;-6.0981,12.1603,0;1.567,-5.4462,0;2.433,-4.9462,0;-6.0981,16.1603,0;-7.0981,16.1603,0;-7.0981,13.1603,0;-6.0981,13.1603,0;-6.0981,15.1603,0;-7.0981,15.1603,0;-7.0981,14.1603,0;-6.0981,14.1603,0;1.4462,11.2272,0;.9462,12.0933,0;.0801,11.5933,0;.5801,10.7272,0;-5.116,8.5933,0;-4.616,7.7272,0;-2.884,8.7272,0;-3.384,9.5933,0;-4.25,9.0933,0;2.3122,11.7272,0;1.8122,12.5933,0;2.4952,12.4103,0;
DuplicatesChEBI178374_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178374_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178374_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178374_s0_p7.sdf