CompChem-Database: details for selected entry

ChEBI185368_s0_p0 (100001)

FormulaC46H74NO10P
MW832.07
InChIKeyBFRMPMXNCIRWLN-CBLWPEHYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds131
Rotat_Bonds42
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP6.83
logP11.9786
PSA181.49
MR238.489
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-503.10076
PM7_Total_Energy_ev-9966.04511
PM7_Electronic_Energy_ev-139086.01772
PM7_Dipole_Debye5.59008
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.381
PM7_LUMO_Energy_ev-0.411
PM7_COSMO_Area_square_ang700.38
PM7_COSMO_Volue_cubic_ang1179.9
PM7_Electron_Affinity_ev0.411
PM7_Ionization_Energy_ev9.381
PM7_Energy_Gap_ev8.97
PM7_Global_Hardness_ev4.485
PM7_Global_Softness_ev0.2229654403567447
PM7_Chemical_Potential_ev-4.896
PM7_Electronigativity_ev4.896
PM7_Back_Donation_Energy_ev-1.12125
PM7_Electrophilicity_ev2.6723317725752507
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C46H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,30,32,42-43H,3-5,7,9-10,15-16,21-22,27-29,31,33-41,47H2,1-2H3,(H,50,51)(H,52,53)/f/h50,52H
InChI_3D1S/C46H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,30,32,42-43H,3-5,7,9-10,15-16,21-22,27-29,31,33-41,47H2,1-2H3,(H,50,51)(H,52,53)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-/t42-,43+/m1/s1
AuxInfo1/1/N:21,20,34,28,39,13,36,9,30,24,15,5,11,3,26,22,7,1,8,2,27,23,12,4,16,6,31,25,37,10,40,14,41,29,38,35,32,33,43,44,42,46,45,17,18,19,47,48,49,50,52,51,53,54,57,56,55,58/E:(50,51)(52,53)/F:21,20,34,28,39,13,36,9,30,24,15,5,11,3,26,22,7,1,8,2,27,23,12,4,16,6,31,25,37,10,40,14,41,29,38,35,32,33,43,44,42,46,45,17,18,19,47,48,49,52,50,53,51,54,57,56,55,58/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s20;s14;s15;s16;s17;s18;s21;s29s33;s30;s31;s32;s34s36;s37;s38s40;;;;s19s42;s43s44;s45;d17;d18;d19;;s19;;s17s43;s18s46;s42;s44;d51s53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;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;s46;s47;s47;s52;s53;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-10.134,-14.2321,0;-11,-13.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-10.134,-16.2321,0;-11,-11.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-9.2679,-16.7321,0;-11.866,-11.2321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-8,.2679,0;-2,6.9282,0;-9.2679,-21.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-10.134,-15.2321,0;-11,-12.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-9.2679,-17.7321,0;-11.866,-10.2321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-9.2679,-20.7321,0;-7.5,-2.5981,0;-9.2679,-18.7321,0;-11.866,-9.2321,0;-11.866,-6.2321,0;-9.2679,-19.7321,0;-11.866,-8.2321,0;-11.866,-7.2321,0;-9,1.2679,0;-11,-2.7321,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-7,1.2679,0;-12.7321,-3.7321,0;-10,-3.4641,0;-7.134,-.2321,0;-11,2.2679,0;-8.866,-.2321,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-9.701,-13.9821,0;-11.433,-13.9821,0;-2,4.3301,0;-5.25,-1.299,0;-10.567,-16.4821,0;-10.567,-11.4821,0;-.5,5.1962,0;-5.25,-3.0311,0;-8.8349,-16.4821,0;-12.299,-11.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-9.7679,-21.7321,0;-8.7679,-21.7321,0;-9.2679,-22.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-10.634,-15.2321,0;-9.634,-15.2321,0;-10.5,-12.7321,0;-11.5,-12.7321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-9.7679,-17.7321,0;-8.7679,-17.7321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-8.7679,-20.7321,0;-9.7679,-20.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-9.7679,-18.7321,0;-8.7679,-18.7321,0;-11.366,-9.2321,0;-12.366,-9.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-8.7679,-19.7321,0;-9.7679,-19.7321,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-9,1.7679,0;-9,.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-8,1.7679,0;-11.5,-1.7321,0;-6.75,.8349,0;-6.75,1.701,0;-8.866,-.7321,0;-12.25,1.701,0;
DuplicatesChEBI185368_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185368_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185368_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185368_s0_p0.sdf