CompChem-Database: details for selected entry

ChEBI189567_s0 (103768)

FormulaC44H88NO13P
MW870.15
InChIKeyJDDPIZZUPYSPAY-DFCKTZRINA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms59
Number_Rings1
Number_Bonds147
Rotat_Bonds49
Unbranched_Chain18
Chiral_Centers8
ONatoms14
HB_Donor10
HB_Acceptor11
OpenEye_HB_Donors10
OpenEye_HB_Acceptors10
Lipinski_HB_Donors10
Lipinski_HB_Acceptors14
Lipinski_Violations4
XLogP30
XLogP9.16
logP7.0079
PSA256.51
MR235.799
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-820.55085
PM7_Total_Energy_ev-10801.08078
PM7_Electronic_Energy_ev-138298.0287
PM7_Dipole_Debye5.92906
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.89
PM7_LUMO_Energy_ev-1.016
PM7_COSMO_Area_square_ang870.31
PM7_COSMO_Volue_cubic_ang1182.39
PM7_Electron_Affinity_ev1.016
PM7_Ionization_Energy_ev9.89
PM7_Energy_Gap_ev8.874
PM7_Global_Hardness_ev4.437
PM7_Global_Softness_ev0.225377507324769
PM7_Chemical_Potential_ev-5.453
PM7_Electronigativity_ev5.453
PM7_Back_Donation_Energy_ev-1.10925
PM7_Electrophilicity_ev3.350823642100518
OPENEYE_Name[(2~{S},3~{R},4~{S})-3,4-dihydroxy-2-[[(2~{S})-2-hydroxyicosanoyl]amino]octadecyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILESC(=O)(C(CCCCCCCCCCCCCCCCCC)O)NC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H]([C@H](CCCCCCCCCCCCCC)O)O)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C44H88NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(47)44(54)45-34(33-57-59(55,56)58-43-41(52)39(50)38(49)40(51)42(43)53)37(48)35(46)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-43,46-53H,3-33H2,1-2H3,(H,45,54)(H,55,56)/f/h45,55H
InChI_3D1S/C44H88NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(47)44(54)45-34(33-57-59(55,56)58-43-41(52)39(50)38(49)40(51)42(43)53)37(48)35(46)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-43,46-53H,3-33H2,1-2H3,(H,45,54)(H,55,56)/t34-,35-,36-,37+,38-,39-,40+,41+,42-,43-/m0/s1
AuxInfo1/1/N:8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,29,28,31,30,33,32,35,34,37,36,39,38,40,42,43,41,44,2,3,4,5,6,7,1,45,54,53,55,48,49,50,51,52,46,47,56,58,57,59/E:(39,40)(41,42)(50,51)(52,53)(55,56)/F:8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,29,28,31,30,33,32,35,34,37,36,39,38,40,42,43,41,44,2,3,4,5,6,7,1,45,54,53,55,48,49,50,51,52,46,56,47,58,57,59/E:(39,40)(41,42)(50,51)(52,53)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s23;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;;s1s38;s40;s39;s42s43;s1s42;d1;;s2;s3;s4;s5;s6;s41;s43;s44;;s7;s40;d47s56s57s58;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;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;s42;s43;s44;s45;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:-.623,6.062,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-12.8646,20.5928,0;13.2422,15.7815,0;-12.2203,19.828,0;12.4774,15.1372,0;-11.576,19.0633,0;11.7127,14.4929,0;-10.9317,18.2985,0;10.9479,13.8486,0;-10.2874,17.5337,0;10.1831,13.2044,0;-9.6431,16.7689,0;9.4183,12.5601,0;-8.9988,16.0041,0;8.6535,11.9158,0;-8.3545,15.2394,0;7.8888,11.2715,0;-7.7102,14.4746,0;-7.0659,13.7098,0;-6.4216,12.945,0;-5.7774,12.1803,0;-5.1331,11.4155,0;7.124,10.6272,0;-4.4888,10.6507,0;6.3592,9.9829,0;-3.8445,9.8859,0;5.5944,9.3386,0;-3.2002,9.1211,0;4.8296,8.6943,0;-2.5559,8.3564,0;4.0649,8.05,0;-1.9116,7.5916,0;3.3001,7.4057,0;.241,4.8285,0;-1.2673,6.8268,0;1.0057,5.4728,0;2.5353,6.7614,0;1.7705,6.1171,0;.3615,6.2376,0;-.9632,5.1217,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.0321,6.1825,0;1.891,7.5262,0;2.4148,5.3524,0;-1.9329,4.3047,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-13.247,20.2707,0;-12.4822,20.915,0;-13.1867,20.9752,0;12.9201,16.1639,0;13.5644,15.3991,0;13.6246,16.1037,0;-11.8379,20.1502,0;-12.6027,19.5059,0;12.1553,15.5196,0;12.7996,14.7548,0;-11.1936,19.3854,0;-11.9584,18.7411,0;11.3905,14.8753,0;12.0348,14.1105,0;-10.5493,18.6206,0;-11.3141,17.9763,0;10.6257,14.231,0;11.27,13.4663,0;-9.905,17.8559,0;-10.6698,17.2116,0;9.8609,13.5867,0;10.5052,12.822,0;-9.2607,17.0911,0;-10.0255,16.4468,0;9.0962,12.9424,0;9.7405,12.1777,0;-8.6164,16.3263,0;-9.3812,15.682,0;8.3314,12.2982,0;8.9757,11.5334,0;-7.9721,15.5615,0;-8.7369,14.9172,0;7.5666,11.6539,0;8.2109,10.8891,0;-7.3278,14.7967,0;-8.0926,14.1524,0;-6.6836,14.032,0;-7.4483,13.3877,0;-6.0393,13.2672,0;-6.804,12.6229,0;-5.395,12.5024,0;-6.1597,11.8581,0;-4.7507,11.7376,0;-5.5155,11.0933,0;6.8018,11.0096,0;7.4461,10.2448,0;-4.1064,10.9728,0;-4.8712,10.3286,0;6.0371,10.3653,0;6.6813,9.6005,0;-3.4621,10.2081,0;-4.2269,9.5638,0;5.2723,9.721,0;5.9166,8.9562,0;-2.8178,9.4433,0;-3.5826,8.799,0;5.1518,8.3119,0;4.5075,9.0767,0;-2.1735,8.6785,0;-2.9383,8.0342,0;4.387,7.6676,0;3.7427,8.4324,0;-1.5292,7.9137,0;-2.294,7.2694,0;2.9779,7.7881,0;3.6222,7.0233,0;.5631,4.4462,0;-.0812,5.2109,0;-.8849,7.149,0;1.3279,5.0904,0;2.8575,6.379,0;1.4484,6.4995,0;.5315,6.7078,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-1.9443,5.6903,0;2.0611,7.9964,0;2.2447,4.8822,0;-2.4251,4.2169,0;
DuplicatesChEBI189567_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189567_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189567_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189567_s0.sdf