CompChem-Database: details for selected entry

ChEBI180636_s0_p0 (96434)

FormulaC48H88NO9P
MW854.2
InChIKeyQDCLIEMDHNMIGJ-SJKWCCHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds146
Rotat_Bonds48
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP11.41
logP14.1282
PSA164.42
MR249.799
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-562.62689
PM7_Total_Energy_ev-10108.24693
PM7_Electronic_Energy_ev-139941.22731
PM7_Dipole_Debye2.17684
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.441
PM7_LUMO_Energy_ev-0.549
PM7_COSMO_Area_square_ang833.18
PM7_COSMO_Volue_cubic_ang1236.12
PM7_Electron_Affinity_ev0.549
PM7_Ionization_Energy_ev9.441
PM7_Energy_Gap_ev8.892
PM7_Global_Hardness_ev4.446
PM7_Global_Softness_ev0.2249212775528565
PM7_Chemical_Potential_ev-4.995
PM7_Electronigativity_ev4.995
PM7_Back_Donation_Energy_ev-1.1115
PM7_Electrophilicity_ev2.8058957489878544
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-icosoxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C48H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,45-46H,3-10,12,14-16,18,20-22,25-27,29,31-44,49H2,1-2H3,(H,51,52)(H,53,54)/f/h51,53H
InChI_3D1S/C48H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,45-46H,3-10,12,14-16,18,20-22,25-27,29,31-44,49H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,19-17-,24-23-,30-28-/t45-,46+/m1/s1
AuxInfo1/1/N:11,12,19,20,24,25,21,27,16,28,7,29,5,30,14,31,3,32,1,33,13,34,2,4,35,15,36,6,37,8,38,17,39,22,40,26,41,23,42,18,43,45,46,44,48,47,9,10,49,50,51,53,52,54,56,58,57,55,59/E:(51,52)(53,54)/F:11,12,19,20,24,25,21,27,16,28,7,29,5,30,14,31,3,32,1,33,13,34,2,4,35,15,36,6,37,8,38,17,39,22,40,26,41,23,42,18,43,45,46,44,48,47,9,10,49,50,53,51,54,52,56,58,57,55,59/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s12;s16;s17;s18;s19s21;s20;s22s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;;;;s10s44;s45s46;s47;d9;d10;;s10;;s9s48;s43s45;s44;s46;d52s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s48;s49;s49;s53;s54;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-7,8.6603,0;-2.4019,8.4282,0;-.5,-6.0622,0;-26.0526,-.6077,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4.5,4.3301,0;-6.5,7.7942,0;-1,-5.1962,0;-25.1865,-.1077,0;-2,-3.4641,0;-5,5.1962,0;-6,6.9282,0;-1.5,-4.3301,0;-24.3205,.3923,0;-5.5,6.0622,0;-23.4545,.8923,0;-22.5885,1.3923,0;-21.7224,1.8923,0;-20.8564,2.3923,0;-19.9904,2.8923,0;-19.1244,3.3923,0;-18.2583,3.8923,0;-17.3923,4.3923,0;-16.5263,4.8923,0;-15.6603,5.3923,0;-14.7942,5.8923,0;-13.9282,6.3923,0;-13.0622,6.8923,0;-12.1962,7.3923,0;-11.3301,7.8923,0;-10.4641,8.3923,0;-9.5981,8.8923,0;-3.4019,10.1603,0;-7.866,9.8923,0;-6.134,10.8923,0;-2.9019,9.2942,0;-7,10.3923,0;-2.0359,9.7942,0;-8,8.6603,0;-1.4019,8.4282,0;-3.5359,12.3923,0;-2.9019,7.5622,0;-4.9019,12.7583,0;-6.5,9.5263,0;-8.7321,9.3923,0;-3.9019,11.0263,0;-5.268,11.3923,0;-4.4019,11.8923,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-3.5,-1.7321,0;-4.25,3.0311,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-26.3026,-.1747,0;-25.8026,-1.0407,0;-26.4856,-.8577,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.933,7.5442,0;-6.067,8.0442,0;-1.433,-5.4462,0;-.567,-4.9462,0;-24.9365,-.5407,0;-25.4365,.3253,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-4.567,5.4462,0;-5.433,4.9462,0;-6.433,6.6782,0;-5.567,7.1782,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-24.0705,-.0407,0;-24.5705,.8253,0;-5.067,6.3122,0;-5.933,5.8122,0;-23.2045,.4593,0;-23.7045,1.3253,0;-22.3385,.9593,0;-22.8385,1.8253,0;-21.4724,1.4593,0;-21.9724,2.3253,0;-20.6064,1.9593,0;-21.1064,2.8253,0;-19.7404,2.4593,0;-20.2404,3.3253,0;-18.8744,2.9593,0;-19.3744,3.8253,0;-18.0083,3.4593,0;-18.5083,4.3253,0;-17.1423,3.9593,0;-17.6423,4.8253,0;-16.2763,4.4593,0;-16.7763,5.3253,0;-15.4103,4.9593,0;-15.9103,5.8253,0;-14.5442,5.4593,0;-15.0442,6.3253,0;-13.6782,5.9593,0;-14.1782,6.8253,0;-12.8122,6.4593,0;-13.3122,7.3253,0;-11.9462,6.9593,0;-12.4462,7.8253,0;-11.0801,7.4593,0;-11.5801,8.3253,0;-10.2141,7.9593,0;-10.7141,8.8253,0;-9.3481,8.4593,0;-9.8481,9.3253,0;-2.9689,10.4103,0;-3.8349,9.9103,0;-8.116,10.3253,0;-7.616,9.4593,0;-5.884,10.4593,0;-6.384,11.3253,0;-3.3349,9.0442,0;-7.25,10.8253,0;-1.6029,9.5442,0;-2.0359,10.2942,0;-2.6519,7.1292,0;-4.6519,13.1913,0;
DuplicatesChEBI180636_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180636_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180636_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180636_s0_p0.sdf