CompChem-Database: details for selected entry

ChEBI187404_s0_p0 (101827)

FormulaC46H80NO9P
MW822.11
InChIKeySWRKTDFSFZYBCZ-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds136
Rotat_Bonds44
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP9.2
logP13.2476
PSA164.42
MR239.237
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-498.71475
PM7_Total_Energy_ev-9752.64485
PM7_Electronic_Energy_ev-136811.20942
PM7_Dipole_Debye3.10277
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.511
PM7_LUMO_Energy_ev-0.61
PM7_COSMO_Area_square_ang730.86
PM7_COSMO_Volue_cubic_ang1228.93
PM7_Electron_Affinity_ev0.61
PM7_Ionization_Energy_ev9.511
PM7_Energy_Gap_ev8.901
PM7_Global_Hardness_ev4.4505
PM7_Global_Softness_ev0.22469385462307606
PM7_Chemical_Potential_ev-5.0605
PM7_Electronigativity_ev5.0605
PM7_Back_Donation_Energy_ev-1.112625
PM7_Electrophilicity_ev2.877054291652623
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-[(~{Z})-icos-1-enoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[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/C46H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,37,39,43-44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C46H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,37,39,43-44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/b8-6-,14-12-,20-18-,26-24-,32-30-,39-37-/t43-,44+/m1/s1
AuxInfo1/1/N:16,15,25,21,28,9,30,7,32,19,34,5,36,3,38,17,40,1,41,2,39,18,37,4,35,6,33,20,31,8,29,10,27,22,23,26,11,24,12,43,44,42,46,45,13,14,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:16,15,25,21,28,9,30,7,32,19,34,5,36,3,38,17,40,1,41,2,39,18,37,4,35,6,33,20,31,8,29,10,27,22,23,26,11,24,12,43,44,42,46,45,13,14,47,48,51,49,52,50,53,56,55,54,57/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s13;s16;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;;;;s14s42;s43s44;s45;d13;d14;;s14;;s12s43;s13s46;s42;s44;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s51;s52;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;1.4019,-12.8923,0;2.2679,-12.3923,0;2.5,-9.5263,0;4.232,-6.7942,0;-2,6.9282,0;-14.1865,-3.8923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;.5359,-12.3923,0;2,-8.6603,0;-13.3205,-4.3923,0;1.5,-7.7942,0;-.3301,-11.8923,0;-12.4545,-4.8923,0;-1.1962,-11.3923,0;-11.5885,-5.3923,0;-2.0622,-10.8923,0;-10.7224,-5.8923,0;-2.9282,-10.3923,0;-9.8564,-6.3923,0;-3.7942,-9.8923,0;-8.9904,-6.8923,0;-4.6603,-9.3923,0;-8.1244,-7.3923,0;-5.5263,-8.8923,0;-7.2583,-7.8923,0;-6.3923,-8.3923,0;5.5981,-7.1603,0;3.134,-10.8923,0;4.866,-9.8923,0;5.0981,-6.2942,0;4,-10.3923,0;4.5981,-5.4282,0;2,-10.3923,0;3.366,-6.2942,0;7.4641,-8.3923,0;4.232,-7.7942,0;7.0981,-9.7583,0;2.2679,-11.3923,0;3.5,-9.5263,0;6.0981,-8.0263,0;5.732,-9.3923,0;6.5981,-8.8923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;0,-6.0622,0;1.4019,-13.3923,0;2.701,-12.6423,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-13.9365,-3.4593,0;-14.4365,-4.3253,0;-14.6196,-3.6423,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.433,-6.6782,0;.567,-7.1782,0;.7859,-11.9593,0;.2859,-12.8253,0;1.567,-8.9103,0;2.433,-8.4103,0;-13.5705,-4.8253,0;-13.0705,-3.9593,0;1.933,-7.5442,0;1.067,-8.0442,0;-.0801,-11.4593,0;-.5801,-12.3253,0;-12.7045,-5.3253,0;-12.2045,-4.4593,0;-.9462,-10.9593,0;-1.4462,-11.8253,0;-11.8385,-5.8253,0;-11.3385,-4.9593,0;-1.8122,-10.4593,0;-2.3122,-11.3253,0;-10.9724,-6.3253,0;-10.4724,-5.4593,0;-2.6782,-9.9593,0;-3.1782,-10.8253,0;-10.1064,-6.8253,0;-9.6064,-5.9593,0;-3.5442,-9.4593,0;-4.0442,-10.3253,0;-9.2404,-7.3253,0;-8.7404,-6.4593,0;-4.4103,-8.9593,0;-4.9103,-9.8253,0;-8.3744,-7.8253,0;-7.8744,-6.9593,0;-5.2763,-8.4593,0;-5.7763,-9.3253,0;-7.5083,-8.3253,0;-7.0083,-7.4593,0;-6.1423,-7.9593,0;-6.6423,-8.8253,0;6.0311,-6.9103,0;5.1651,-7.4103,0;3.384,-11.3253,0;2.884,-10.4593,0;4.616,-9.4593,0;5.116,-10.3253,0;5.5311,-6.0442,0;4.25,-10.8253,0;4.0981,-5.4282,0;4.8481,-4.9952,0;3.799,-8.0442,0;7.5981,-9.7583,0;
DuplicatesChEBI187404_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187404_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187404_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187404_s0_p0.sdf