CompChem-Database: details for selected entry

ChEBI191904_s0 (105624)

FormulaC51H94N2O16
MW991.31
InChIKeyPKLSFJOTJYLMTM-UGNYLYQNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms163
Number_Heavy_Atoms69
Number_Rings2
Number_Bonds164
Rotat_Bonds51
Unbranched_Chain15
Chiral_Centers13
ONatoms18
HB_Donor11
HB_Acceptor12
OpenEye_HB_Donors11
OpenEye_HB_Acceptors15
Lipinski_HB_Donors11
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP7.3
logP5.3428
PSA294.26
MR264.017
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-819.34518
PM7_Total_Energy_ev-12633.9652
PM7_Electronic_Energy_ev-180488.36221
PM7_Dipole_Debye5.58899
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.384
PM7_LUMO_Energy_ev0.363
PM7_COSMO_Area_square_ang985.61
PM7_COSMO_Volue_cubic_ang1318.18
PM7_Electron_Affinity_ev-0.363
PM7_Ionization_Energy_ev9.384
PM7_Energy_Gap_ev9.747
PM7_Global_Hardness_ev4.8735
PM7_Global_Softness_ev0.20519134092541294
PM7_Chemical_Potential_ev-4.5105
PM7_Electronigativity_ev4.5105
PM7_Back_Donation_Energy_ev-1.218375
PM7_Electrophilicity_ev2.0872689289012003
OPENEYE_Name(2~{S},4~{R},5~{R},6~{R})-5-acetamido-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(~{E},2~{S},3~{R})-2-(hexadecanoylamino)-3-hydroxy-octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1~{S},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILESC(=CC(C(COC1C(C(C(C(O1)CO)O)OC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)CCCCCCCCCCCCCCC)O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@@H](O)[C@H]([C@@H](O1)[C@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O
InChI1/C51H94N2O16/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(57)37(53-42(60)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-66-49-46(63)48(45(62)41(34-55)67-49)69-51(50(64)65)32-39(58)43(52-36(3)56)47(68-51)44(61)40(59)33-54/h28,30,37-41,43-49,54-55,57-59,61-63H,4-27,29,31-35H2,1-3H3,(H,52,56)(H,53,60)(H,64,65)/f/h52-53,64H
InChI_3D1S/C51H94N2O16/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(57)37(53-42(60)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-66-49-46(63)48(45(62)41(34-55)67-49)69-51(50(64)65)32-39(58)43(52-36(3)56)47(68-51)44(61)40(59)33-54/h28,30,37-41,43-49,54-55,57-59,61-63H,4-27,29,31-35H2,1-3H3,(H,52,56)(H,53,60)(H,64,65)/b30-28+/t37-,38+,39+,40+,41+,43+,44-,45-,46+,47+,48-,49+,51-/m0/s1
AuxInfo1/1/N:17,18,16,22,23,26,27,30,31,34,35,38,39,42,43,40,45,36,44,32,41,28,37,24,33,19,29,1,25,2,20,6,47,21,46,4,50,48,8,51,13,5,7,49,10,11,12,9,14,3,15,52,53,64,63,55,65,60,67,56,66,61,62,54,59,69,57,58,68/E:(64,65)/F:17,18,16,22,23,26,27,30,31,34,35,38,39,42,43,40,45,36,44,32,41,28,37,24,33,19,29,1,25,2,20,6,47,21,46,4,50,48,8,51,13,5,7,49,10,11,12,9,14,3,15,52,53,64,63,55,65,60,67,56,66,61,62,59,54,69,57,58,68/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s6s7;;s9;s9;s7;s10;s11;s3s6;s4;;;s1;s5;s13;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s40;s39;s41;s43s44;;;s2;s12;s46s48;s47s49;s4s7;s5s50;d3;d4;d5;s13s14;s12s15;s3;s8;s10;s11;s21;s47;s48;s49;s51;s9s15;s14s46;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;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;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s59;s60;s61;s62;s63;s64;s65;s66;s67;/rC:-9.8602,4.267,0;-9.2227,5.0374,0;-1.852,1.3271,0;2.4945,-.0965,0;-6.6472,3.0803,0;-.8675,.4975,0;.8675,.4975,0;;-1.8182,4.0831,0;-1.8183,5.0832,0;-2.6813,3.578,0;.8675,1.5027,0;-2.6903,5.5832,0;-3.5533,4.0781,0;-.8675,1.5027,0;3.4795,.0762,0;-12.8484,-7.398,0;-9.1499,-11.7095,0;-10.8462,4.4338,0;-6.814,2.0943,0;-3.8139,6.9248,0;-12.6815,-6.412,0;-8.983,-10.7235,0;-11.0131,3.4478,0;-6.9809,1.1083,0;-12.5147,-5.426,0;-8.8162,-9.7375,0;-11.1799,2.4619,0;-7.1477,.1223,0;-12.3478,-4.44,0;-8.6493,-8.7515,0;-11.3467,1.4759,0;-7.3145,-.8637,0;-12.181,-3.454,0;-8.4825,-7.7655,0;-11.5136,.4899,0;-7.4814,-1.8496,0;-12.0141,-2.468,0;-8.3156,-6.7796,0;-11.6804,-.4961,0;-7.6482,-2.8356,0;-11.8473,-1.4821,0;-8.1488,-5.7936,0;-7.8151,-3.8216,0;-7.9819,-4.8076,0;-6.2648,4.5369,0;2.1639,5.0215,0;-8.2367,4.8706,0;1.4725,3.1448,0;-7.2508,4.7037,0;1.8182,4.0831,0;1.8525,.6702,0;-7.4176,3.7178,0;-2.4963,2.0919,0;2.1516,-1.0358,0;-5.7098,3.4288,0;-3.5622,5.0832,0;0,2.0104,0;-2.1921,.3868,0;1.1236,-1.3417,0;-.8333,4.9105,0;-3.8009,2.2331,0;-4.4559,7.6915,0;2.5096,5.9598,0;-8.0699,5.8566,0;2.4108,2.7991,0;.8799,4.4288,0;-1.2132,2.441,0;-5.2788,4.37,0;-9.686,3.7983,0;-9.397,5.5061,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.326,4.1709,0;-1.6482,5.5534,0;-2.3581,3.1966,0;1.3597,1.4149,0;-2.3693,5.9665,0;-3.722,3.6074,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-12.3554,-7.4814,0;-13.3414,-7.3145,0;-12.9318,-7.891,0;-8.6569,-11.7929,0;-9.6429,-11.626,0;-9.2333,-12.2025,0;-11.3392,4.5173,0;-10.7628,4.9268,0;-6.321,2.0109,0;-7.307,2.1777,0;-3.4305,7.2459,0;-4.1972,6.6038,0;-12.1885,-6.4954,0;-13.1745,-6.3286,0;-9.476,-10.6401,0;-8.49,-10.8069,0;-11.506,3.5313,0;-10.5201,3.3644,0;-6.4879,1.0249,0;-7.4738,1.1917,0;-12.0217,-5.5094,0;-13.0077,-5.3426,0;-9.3092,-9.6541,0;-8.3232,-9.8209,0;-11.6729,2.5453,0;-10.6869,2.3784,0;-6.6547,.0389,0;-7.6407,.2058,0;-11.8548,-4.5234,0;-12.8408,-4.3566,0;-9.1423,-8.6681,0;-8.1564,-8.8349,0;-11.8397,1.5593,0;-10.8538,1.3925,0;-6.8216,-.9471,0;-7.8075,-.7802,0;-11.688,-3.5375,0;-12.674,-3.3706,0;-8.9755,-7.6821,0;-7.9895,-7.849,0;-12.0066,.5733,0;-11.0206,.4065,0;-6.9884,-1.9331,0;-7.9744,-1.7662,0;-11.5211,-2.5515,0;-12.5071,-2.3846,0;-8.8086,-6.6961,0;-7.8227,-6.863,0;-12.1734,-.4127,0;-11.1875,-.5795,0;-7.1553,-2.919,0;-8.1412,-2.7522,0;-11.3543,-1.5655,0;-12.3403,-1.3986,0;-8.6418,-5.7101,0;-7.6558,-5.877,0;-7.3221,-3.905,0;-8.3081,-3.7382,0;-8.4749,-4.7242,0;-7.489,-4.891,0;-6.1814,5.0299,0;-6.3482,4.0439,0;2.6331,4.8486,0;1.6948,5.1943,0;-8.3202,4.3776,0;1.0033,3.3177,0;-7.1673,5.1967,0;2.2874,3.9103,0;2.0239,1.1399,0;-7.8863,3.5435,0;-2.6844,.299,0;.9521,-1.8113,0;-.5123,5.2939,0;-4.2937,2.3179,0;-4.2845,8.1612,0;3.0024,6.0447,0;-8.4551,6.1753,0;2.7951,3.119,0;.4956,4.109,0;
DuplicatesChEBI191904_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191904_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191904_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191904_s0.sdf