CompChem-Database: details for selected entry

ChEBI186199_s0_p0 (100748)

FormulaC46H82NO10P
MW840.13
InChIKeyGBBNRADSWUALEU-CBLWPEHYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds139
Rotat_Bonds46
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.85
logP12.8746
PSA181.49
MR240.385
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-586.26256
PM7_Total_Energy_ev-10076.77525
PM7_Electronic_Energy_ev-138083.50849
PM7_Dipole_Debye2.25082
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.529
PM7_LUMO_Energy_ev-0.776
PM7_COSMO_Area_square_ang790.55
PM7_COSMO_Volue_cubic_ang1193.43
PM7_Electron_Affinity_ev0.776
PM7_Ionization_Energy_ev9.529
PM7_Energy_Gap_ev8.753
PM7_Global_Hardness_ev4.3765
PM7_Global_Softness_ev0.22849308808408544
PM7_Chemical_Potential_ev-5.1525
PM7_Electronigativity_ev5.1525
PM7_Back_Donation_Energy_ev-1.094125
PM7_Electrophilicity_ev3.033046526905061
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-icosanoyloxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C46H82NO10P/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/h11,13,17,19,23,25,29,31,42-43H,3-10,12,14-16,18,20-22,24,26-28,30,32-41,47H2,1-2H3,(H,50,51)(H,52,53)/f/h50,52H
InChI_3D1S/C46H82NO10P/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/h11,13,17,19,23,25,29,31,42-43H,3-10,12,14-16,18,20-22,24,26-28,30,32-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,25-23-,31-29-/t42-,43+/m1/s1
AuxInfo1/1/N:12,13,21,22,26,27,24,29,18,31,8,33,6,35,16,37,4,39,2,41,14,40,1,38,3,36,15,34,5,32,7,30,17,28,23,25,19,20,43,44,42,46,45,9,10,11,47,48,49,50,52,51,53,54,57,56,55,58/E:(50,51)(52,53)/F:12,13,21,22,26,27,24,29,18,31,8,33,6,35,16,37,4,39,2,41,14,40,1,38,3,36,15,34,5,32,7,30,17,28,23,25,19,20,43,44,42,46,45,9,10,11,47,48,49,52,50,53,51,54,57,56,55,58/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17s19;s18;s20;s21s24;s22;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;;;;s11s42;s43s44;s45;d9;d10;d11;;s11;;s9s43;s10s46;s42;s44;d51s53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s46;s47;s47;s52;s53;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;-8.634,.634,0;-11.5,2.134,0;7,3.4641,0;-8.634,19.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;-8.634,1.634,0;6,3.4641,0;-8.634,18.634,0;-5,-1.7321,0;4,3.4641,0;-8.634,2.634,0;5,3.4641,0;-8.634,17.634,0;-8.634,3.634,0;-8.634,16.634,0;-8.634,4.634,0;-8.634,15.634,0;-8.634,5.634,0;-8.634,14.634,0;-8.634,6.634,0;-8.634,13.634,0;-8.634,7.634,0;-8.634,12.634,0;-8.634,8.634,0;-8.634,11.634,0;-8.634,9.634,0;-8.634,10.634,0;-12.5,1.134,0;-8.5,-.866,0;-10.5,-.866,0;-12.5,2.134,0;-9.5,-.866,0;-12.5,3.134,0;-7.5,-2.5981,0;-7.7679,.134,0;-11,3,0;-13.5,-.866,0;-11,1.2679,0;-12.5,-1.866,0;-7.5,-.866,0;-9.5,.134,0;-12.5,.134,0;-11.5,-.866,0;-12.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.134,19.634,0;-9.134,19.634,0;-8.634,20.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,1.634,0;-9.134,1.634,0;6,3.9641,0;6,2.9641,0;-9.134,18.634,0;-8.134,18.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,2.634,0;-9.134,2.634,0;5,3.9641,0;5,2.9641,0;-9.134,17.634,0;-8.134,17.634,0;-8.134,3.634,0;-9.134,3.634,0;-9.134,16.634,0;-8.134,16.634,0;-8.134,4.634,0;-9.134,4.634,0;-9.134,15.634,0;-8.134,15.634,0;-8.134,5.634,0;-9.134,5.634,0;-9.134,14.634,0;-8.134,14.634,0;-8.134,6.634,0;-9.134,6.634,0;-9.134,13.634,0;-8.134,13.634,0;-8.134,7.634,0;-9.134,7.634,0;-9.134,12.634,0;-8.134,12.634,0;-8.134,8.634,0;-9.134,8.634,0;-9.134,11.634,0;-8.134,11.634,0;-8.134,9.634,0;-9.134,9.634,0;-9.134,10.634,0;-8.134,10.634,0;-13,1.134,0;-12,1.134,0;-8.5,-1.366,0;-8.5,-.366,0;-10.5,-.366,0;-10.5,-1.366,0;-13,2.134,0;-9.5,-1.366,0;-12.067,3.384,0;-12.933,3.384,0;-10.5,1.2679,0;-12.933,-2.116,0;
DuplicatesChEBI186199_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186199_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186199_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186199_s0_p0.sdf