CompChem-Database: details for selected entry

ChEBI184392_s0_p0 (99119)

FormulaC45H86NO8P
MW800.15
InChIKeyRZFLLHAVJGLPQV-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds140
Rotat_Bonds45
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP14.11
logP12.9918
PSA121.41
MR234.942
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-542.98342
PM7_Total_Energy_ev-9418.30232
PM7_Electronic_Energy_ev-120746.76607
PM7_Dipole_Debye3.43549
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.973
PM7_LUMO_Energy_ev-0.426
PM7_COSMO_Area_square_ang830.03
PM7_COSMO_Volue_cubic_ang1154.26
PM7_Electron_Affinity_ev0.426
PM7_Ionization_Energy_ev8.973
PM7_Energy_Gap_ev8.547
PM7_Global_Hardness_ev4.2735
PM7_Global_Softness_ev0.234000234000234
PM7_Chemical_Potential_ev-4.6995
PM7_Electronigativity_ev4.6995
PM7_Back_Donation_Energy_ev-1.068375
PM7_Electrophilicity_ev2.583982713232713
OPENEYE_Name[(2~{S})-3-[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxy-2-[(~{Z})-octadec-11-enoyl]oxy-propyl] (~{Z})-icos-11-enoate
SMILESC(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN(C)C)CCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC/C=CCCCCCC)CO[P@](=O)(OCCN(C)C)O
InChI1/C45H86NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3)4)54-45(48)38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-2/h16,18-19,21,43H,5-15,17,20,22-42H2,1-4H3,(H,49,50)/f/h49H
InChI_3D1S/C45H86NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3)4)54-45(48)38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-2/h16,18-19,21,43H,5-15,17,20,22-42H2,1-4H3,(H,49,50)/b18-16-,21-19-/t43-/m0/s1
AuxInfo1/1/N:8,7,9,10,18,17,26,25,33,27,34,19,28,11,20,1,13,2,3,12,4,14,21,22,29,30,35,36,39,40,37,38,31,32,23,24,15,16,41,42,43,44,45,5,6,46,47,48,49,50,51,53,54,52,55/E:(3,4)(49,50)/F:8,7,9,10,18,17,26,25,33,27,34,19,28,11,20,1,13,2,3,12,4,14,21,22,29,30,35,36,39,40,37,38,31,32,23,24,15,16,41,42,43,44,45,5,6,46,47,48,50,49,51,53,54,52,55/E:(3,4)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s11;s13;s12;s14;s15;s16;s17;s18;s19s25;s20;s22;s21;s23;s24;s26;s28s33;s29;s30;s31;s32;s35s37;s36s38;;s41;;;s43s44;s9s10s41;d5;d6;;;s5s43;s6s45;s42;s44;d49s50s53s54;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s50;/rC:;-.5,-.866,0;-12,11.268,0;-12.866,10.768,0;-12.866,.768,0;-10.5,-.866,0;-3,5.1962,0;-12,19.268,0;-11.134,-9.232,0;-12.866,-9.232,0;-.5,.866,0;-1.5,-.866,0;-12,12.268,0;-12.866,9.768,0;-12.866,1.768,0;-9.5,-.866,0;-2.5,4.3301,0;-12,18.268,0;-1,1.7321,0;-12,13.268,0;-2.5,-.866,0;-12.866,8.768,0;-12.866,2.768,0;-8.5,-.866,0;-2,3.4641,0;-12,17.268,0;-1.5,2.5981,0;-12,14.268,0;-12.866,7.768,0;-3.5,-.866,0;-12.866,3.768,0;-7.5,-.866,0;-12,16.268,0;-12,15.268,0;-12.866,6.768,0;-4.5,-.866,0;-12.866,4.768,0;-6.5,-.866,0;-12.866,5.768,0;-5.5,-.866,0;-12,-7.732,0;-12,-6.732,0;-12,-.732,0;-12,-2.732,0;-12,-1.732,0;-12,-8.732,0;-13.732,.268,0;-11,0,0;-13,-4.732,0;-11,-4.732,0;-12,.268,0;-11,-1.732,0;-12,-5.732,0;-12,-3.732,0;-12,-4.732,0;.5,0,0;-.25,-1.299,0;-11.567,11.018,0;-13.299,11.018,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-12.5,19.268,0;-11.5,19.268,0;-12,19.768,0;-10.884,-8.799,0;-11.384,-9.6651,0;-10.701,-9.482,0;-12.616,-9.6651,0;-13.116,-8.799,0;-13.299,-9.482,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-12.5,12.268,0;-11.5,12.268,0;-12.366,9.768,0;-13.366,9.768,0;-13.366,1.768,0;-12.366,1.768,0;-9.5,-.366,0;-9.5,-1.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-11.5,18.268,0;-12.5,18.268,0;-.567,1.9821,0;-1.433,1.4821,0;-12.5,13.268,0;-11.5,13.268,0;-2.5,-1.366,0;-2.5,-.366,0;-12.366,8.768,0;-13.366,8.768,0;-13.366,2.768,0;-12.366,2.768,0;-8.5,-.366,0;-8.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-11.5,17.268,0;-12.5,17.268,0;-1.067,2.8481,0;-1.933,2.3481,0;-12.5,14.268,0;-11.5,14.268,0;-12.366,7.768,0;-13.366,7.768,0;-3.5,-1.366,0;-3.5,-.366,0;-13.366,3.768,0;-12.366,3.768,0;-7.5,-.366,0;-7.5,-1.366,0;-11.5,16.268,0;-12.5,16.268,0;-12.5,15.268,0;-11.5,15.268,0;-12.366,6.768,0;-13.366,6.768,0;-4.5,-1.366,0;-4.5,-.366,0;-13.366,4.768,0;-12.366,4.768,0;-6.5,-.366,0;-6.5,-1.366,0;-12.366,5.768,0;-13.366,5.768,0;-5.5,-1.366,0;-5.5,-.366,0;-11.5,-7.732,0;-12.5,-7.732,0;-12.5,-6.732,0;-11.5,-6.732,0;-12.5,-.732,0;-11.5,-.732,0;-11.5,-2.732,0;-12.5,-2.732,0;-12.5,-1.732,0;-10.75,-4.299,0;
DuplicatesChEBI184392_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184392_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184392_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184392_s0_p0.sdf