CompChem-Database: details for selected entry

ChEBI180872_s0_p0 (96653)

FormulaC41H78NO7P
MW728.04
InChIKeyNRDJGXANLABPHN-UWJYMYAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds127
Rotat_Bonds41
Unbranched_Chain19
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.64
logP12.906
PSA127.12
MR214.852
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-466.93424
PM7_Total_Energy_ev-8522.46283
PM7_Electronic_Energy_ev-108302.29776
PM7_Dipole_Debye3.65095
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.235
PM7_LUMO_Energy_ev-0.623
PM7_COSMO_Area_square_ang724.19
PM7_COSMO_Volue_cubic_ang1066.91
PM7_Electron_Affinity_ev0.623
PM7_Ionization_Energy_ev9.235
PM7_Energy_Gap_ev8.612
PM7_Global_Hardness_ev4.306
PM7_Global_Softness_ev0.2322340919647004
PM7_Chemical_Potential_ev-4.929
PM7_Electronigativity_ev4.929
PM7_Back_Donation_Energy_ev-1.0765
PM7_Electrophilicity_ev2.8210683929400835
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILESCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O
InChI1/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,33,36,40H,3-10,12,14-16,18,20-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h44H
InChI_3D1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,33,36,40H,3-10,12,14-16,18,20-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,36-33-/t40-/m1/s1
AuxInfo1/1/N:8,9,15,16,21,22,17,26,11,30,3,33,1,35,10,36,2,34,4,12,18,23,32,27,28,31,24,29,19,25,13,20,5,14,37,6,38,39,40,41,7,42,43,44,45,46,48,49,47,50/E:(44,45)/F:8,9,15,16,21,22,17,26,11,30,3,33,1,35,10,36,2,34,4,12,18,23,32,27,28,31,24,29,19,25,13,20,5,14,37,6,38,39,40,41,7,42,43,45,44,46,48,49,47,50/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s4;s5;s7;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27s29;s28;s30;s32;s33;s34s35;;s37;;;s39s40;s37;d7;;;s6s39;s7s41;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s42;s42;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.4019,14.6244,0;-5.2679,14.1244,0;-5.5,11.2583,0;2,-5.1962,0;-4.4019,28.6244,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4.4019,15.6244,0;-5,10.3923,0;1.5,-4.3301,0;-4.4019,27.6244,0;.5,-2.5981,0;-1.5,4.3301,0;-4.4019,16.6244,0;-4.5,9.5263,0;1,-3.4641,0;-4.4019,26.6244,0;-2,5.1962,0;-4.4019,17.6244,0;-4,8.6603,0;-4.4019,25.6244,0;-2.5,6.0622,0;-4.4019,18.6244,0;-3.5,7.7942,0;-4.4019,24.6244,0;-3,6.9282,0;-4.4019,19.6244,0;-4.4019,23.6244,0;-4.4019,20.6244,0;-4.4019,22.6244,0;-4.4019,21.6244,0;-8.0981,8.0263,0;-8.5981,8.8923,0;-6.134,12.6244,0;-7.866,11.6244,0;-7,12.1244,0;-7.5981,7.1603,0;-5,12.1244,0;-10.4641,10.1244,0;-10.0981,11.4904,0;-5.2679,13.1244,0;-6.5,11.2583,0;-9.0981,9.7583,0;-8.732,11.1244,0;-9.5981,10.6244,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-3.9689,14.3744,0;-5.701,14.3744,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-3.9019,28.6244,0;-4.9019,28.6244,0;-4.4019,29.1244,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.9019,15.6244,0;-4.9019,15.6244,0;-4.567,10.6423,0;-5.433,10.1423,0;1.933,-4.0801,0;1.067,-4.5801,0;-4.9019,27.6244,0;-3.9019,27.6244,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.9019,16.6244,0;-4.9019,16.6244,0;-4.067,9.7763,0;-4.933,9.2763,0;1.433,-3.2141,0;.567,-3.7141,0;-4.9019,26.6244,0;-3.9019,26.6244,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.9019,17.6244,0;-4.9019,17.6244,0;-3.567,8.9103,0;-4.433,8.4103,0;-4.9019,25.6244,0;-3.9019,25.6244,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.9019,18.6244,0;-4.9019,18.6244,0;-3.067,8.0442,0;-3.933,7.5442,0;-4.9019,24.6244,0;-3.9019,24.6244,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.9019,19.6244,0;-4.9019,19.6244,0;-4.9019,23.6244,0;-3.9019,23.6244,0;-3.9019,20.6244,0;-4.9019,20.6244,0;-4.9019,22.6244,0;-3.9019,22.6244,0;-3.9019,21.6244,0;-4.9019,21.6244,0;-7.6651,8.2763,0;-8.5311,7.7763,0;-9.0311,8.6423,0;-8.1651,9.1423,0;-6.384,13.0574,0;-5.884,12.1913,0;-7.616,11.1913,0;-8.116,12.0574,0;-7.25,12.5574,0;-7.0981,7.1603,0;-7.8481,6.7272,0;-10.5981,11.4904,0;
DuplicatesChEBI180872_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180872_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180872_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180872_s0_p0.sdf