CompChem-Database: details for selected entry

ChEBI187257_s0_p0 (101695)

FormulaC43H84NO10P
MW806.11
InChIKeyHCJXCECWFHKWJZ-JZOHUPIHNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds138
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP11.39
logP12.6003
PSA181.49
MR227.86
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-678.74211
PM7_Total_Energy_ev-9738.40268
PM7_Electronic_Energy_ev-116784.27471
PM7_Dipole_Debye3.958
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.141
PM7_LUMO_Energy_ev-0.577
PM7_COSMO_Area_square_ang838.29
PM7_COSMO_Volue_cubic_ang1123.71
PM7_Electron_Affinity_ev0.577
PM7_Ionization_Energy_ev10.141
PM7_Energy_Gap_ev9.564
PM7_Global_Hardness_ev4.782
PM7_Global_Softness_ev0.20911752404851527
PM7_Chemical_Potential_ev-5.359
PM7_Electronigativity_ev5.359
PM7_Back_Donation_Energy_ev-1.1955
PM7_Electrophilicity_ev3.002810644081974
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-docosanoyloxy-3-pentadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=O)(CCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCCCCCCCCCC
InChI1/C43H84NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-40H,3-38,44H2,1-2H3,(H,47,48)(H,49,50)/f/h47,49H
InChI_3D1S/C43H84NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-40H,3-38,44H2,1-2H3,(H,47,48)(H,49,50)/t39-,40+/m1/s1
AuxInfo1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,30,34,36,38,37,35,33,31,26,27,22,23,18,19,14,15,10,11,6,7,40,41,39,43,42,1,2,3,44,45,46,47,49,48,50,51,54,53,52,55/E:(47,48)(49,50)/F:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,30,34,36,38,37,35,33,31,26,27,22,23,18,19,14,15,10,11,6,7,40,41,39,43,42,1,2,3,44,45,46,49,47,50,48,51,54,53,52,55/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35;s36s37;;;;s3s39;s40s41;s42;d1;d2;d3;;s3;;s1s40;s2s43;s39;s41;d48s50s53s54;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;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;s41;s42;s43;s44;s44;s49;s50;/rC:;-1.634,2.366,0;-4.5,3.866,0;-7,-12.1244,0;-1.634,23.366,0;-.5,-.866,0;-1.634,3.366,0;-6.5,-11.2583,0;-1.634,22.366,0;-1,-1.7321,0;-1.634,4.366,0;-6,-10.3923,0;-1.634,21.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-5.5,-9.5263,0;-1.634,20.366,0;-2,-3.4641,0;-1.634,6.366,0;-5,-8.6603,0;-1.634,19.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-4.5,-7.7942,0;-1.634,18.366,0;-3,-5.1962,0;-1.634,8.366,0;-4,-6.9282,0;-1.634,17.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-1.634,16.366,0;-1.634,10.366,0;-1.634,15.366,0;-1.634,11.366,0;-1.634,14.366,0;-1.634,12.366,0;-1.634,13.366,0;-5.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-5.5,3.866,0;-2.5,.866,0;-5.5,4.866,0;1,0,0;-.7679,1.866,0;-4,4.7321,0;-6.5,.866,0;-4,3,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-1.134,23.366,0;-2.134,23.366,0;-1.634,23.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-2.134,22.366,0;-1.134,22.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.134,4.366,0;-2.134,4.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-2.134,21.366,0;-1.134,21.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.134,20.366,0;-1.134,20.366,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.134,6.366,0;-2.134,6.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.134,19.366,0;-1.134,19.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.134,18.366,0;-1.134,18.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.134,8.366,0;-2.134,8.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.134,17.366,0;-1.134,17.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.134,9.366,0;-2.134,9.366,0;-2.134,16.366,0;-1.134,16.366,0;-1.134,10.366,0;-2.134,10.366,0;-2.134,15.366,0;-1.134,15.366,0;-1.134,11.366,0;-2.134,11.366,0;-2.134,14.366,0;-1.134,14.366,0;-1.134,12.366,0;-2.134,12.366,0;-2.134,13.366,0;-1.134,13.366,0;-6,2.866,0;-5,2.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-6,3.866,0;-2.5,.366,0;-5.067,5.116,0;-5.933,5.116,0;-3.5,3,0;-5.933,-.384,0;
DuplicatesChEBI187257_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187257_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187257_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187257_s0_p0.sdf