CompChem-Database: details for selected entry

ChEBI34898 (11332)

FormulaC52H100N2O20P2
MW1135.31
InChIKeyGOWLTLODGKPXMN-BMPAEDRANA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms176
Number_Heavy_Atoms76
Number_Rings2
Number_Bonds177
Rotat_Bonds57
Unbranched_Chain11
Chiral_Centers12
ONatoms22
HB_Donor11
HB_Acceptor14
OpenEye_HB_Donors11
OpenEye_HB_Acceptors13
Lipinski_HB_Donors11
Lipinski_HB_Acceptors22
Lipinski_Violations4
XLogP30
XLogP8.74
logP7.682
PSA366.48
MR288.347
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1202.23622
PM7_Total_Energy_ev-14378.13323
PM7_Electronic_Energy_ev-218570.59934
PM7_Dipole_Debye12.27558
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.501
PM7_LUMO_Energy_ev-0.442
PM7_COSMO_Area_square_ang968.62
PM7_COSMO_Volue_cubic_ang1471.84
PM7_Electron_Affinity_ev0.442
PM7_Ionization_Energy_ev9.501
PM7_Energy_Gap_ev9.059
PM7_Global_Hardness_ev4.5295
PM7_Global_Softness_ev0.22077491996909152
PM7_Chemical_Potential_ev-4.9715
PM7_Electronigativity_ev4.9715
PM7_Back_Donation_Energy_ev-1.132375
PM7_Electrophilicity_ev2.7283157357324206
OPENEYE_Name[(1~{S})-1-[2-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3,4-dihydroxy-5-[[(3~{R})-3-hydroxytetradecanoyl]amino]-6-phosphonooxy-tetrahydropyran-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-tetrahydropyran-3-yl]amino]-2-oxo-ethyl]dodecyl] dodecanoate
SMILESC(=O)(CC(CCCCCCCCCCC)O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)CO)OP(=O)(O)O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)O
Canonical_SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C[C@@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)O)OP(=O)(O)O)OP(=O)(O)O)O
InChI1/C52H100N2O20P2/c1-4-7-10-13-16-19-22-25-28-31-38(56)34-42(57)53-45-48(61)47(60)41(72-52(45)74-76(66,67)68)37-69-51-46(49(62)50(40(36-55)71-51)73-75(63,64)65)54-43(58)35-39(32-29-26-23-20-17-14-11-8-5-2)70-44(59)33-30-27-24-21-18-15-12-9-6-3/h38-41,45-52,55-56,60-62H,4-37H2,1-3H3,(H,53,57)(H,54,58)(H2,63,64,65)(H2,66,67,68)/f/h53-54,63-64,66-67H
InChI_3D1S/C52H100N2O20P2/c1-4-7-10-13-16-19-22-25-28-31-38(56)34-42(57)53-45-48(61)47(60)41(72-52(45)74-76(66,67)68)37-69-51-46(49(62)50(40(36-55)71-51)73-75(63,64)65)54-43(58)35-39(32-29-26-23-20-17-14-11-8-5-2)70-44(59)33-30-27-24-21-18-15-12-9-6-3/h38-41,45-52,55-56,60-62H,4-37H2,1-3H3,(H,53,57)(H,54,58)(H2,63,64,65)(H2,66,67,68)/t38-,39+,40-,41-,45-,46-,47-,48-,49-,50-,51-,52-/m1/s1
AuxInfo1/1/N:15,16,14,23,24,22,27,28,26,31,32,30,35,36,34,39,40,38,41,42,37,43,44,33,45,46,29,47,48,25,49,50,19,17,18,21,20,51,52,11,10,1,2,3,5,4,8,7,6,9,12,13,54,53,65,66,55,56,57,64,63,62,58,67,68,59,69,70,73,71,61,60,72,74,75,76/E:(63,64,65)(66,67,68)/F:15,16,14,23,24,22,27,28,26,31,32,30,35,36,34,39,40,38,41,42,37,43,44,33,45,46,29,47,48,25,49,50,19,17,18,21,20,51,52,11,10,1,2,3,5,4,8,7,6,9,12,13,54,53,65,66,55,56,57,64,63,62,67,68,58,69,70,59,73,71,61,60,72,74,75,76/E:(63,64)(66,67)/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s7;s6;s8;s9;s4;s5;;;;s1;s2;s3;s10;s11;s14;s15;s16;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s37;s35;s36;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s17s49;s18s50;s2s4;s1s5;d1;d2;d3;;;s10s13;s11s12;s6;s7;s8;s21;s51;;;;;s3s52;s9;s12s20;s13;d58s67s68s72;d59s69s70s74;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;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;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s53;s54;s62;s63;s64;s65;s66;s67;s68;s69;s70;/rC:-9.0971,.4425,0;-.8186,-1.9129,0;.2062,-3.4896,0;-.8675,.4975,0;-7.0415,1.7022,0;;-7.0327,.7023,0;-6.1651,.2048,0;.8675,.4975,0;-5.2976,.7126,0;.8675,1.5027,0;-.8675,1.5027,0;-6.1739,2.21,0;-2.2555,-13.2333,0;-21.8815,-1.9152,0;-5.2412,-14.1375,0;-10.0805,.2612,0;-1.1588,-2.8533,0;1.1465,-3.8298,0;-3.5748,1.0198,0;1.4725,3.1448,0;-1.9153,-12.2929,0;-20.8981,-1.7338,0;-4.901,-13.1971,0;.8063,-4.7701,0;-1.5751,-11.3526,0;-19.9147,-1.5524,0;-4.5608,-12.2568,0;.4661,-5.7105,0;-1.2349,-10.4122,0;-18.9313,-1.3711,0;-4.2206,-11.3164,0;.1259,-6.6508,0;-.8947,-9.4719,0;-17.9479,-1.1897,0;-3.8804,-10.3761,0;-.2143,-7.5912,0;-.5545,-8.5315,0;-16.9644,-1.0084,0;-3.5402,-9.4357,0;-15.981,-.827,0;-3.2,-8.4954,0;-14.9976,-.6456,0;-2.8598,-7.555,0;-14.0142,-.4643,0;-2.5196,-6.6147,0;-13.0308,-.2829,0;-2.1794,-5.6743,0;-12.0474,-.1016,0;-1.8392,-4.734,0;-11.0639,.0798,0;-1.499,-3.7936,0;-1.4629,-1.1481,0;-8.7625,1.3849,0;-8.4483,-.3185,0;.1659,-1.7374,0;.0306,-2.5051,0;4.5612,1.1451,0;-8.6069,5.0636,0;-5.2976,1.7177,0;0,2.0104,0;1.1236,-1.3417,0;-7.6231,-.9451,0;-5.0337,-1.1302,0;1.8182,4.0831,0;-10.8826,-.9036,0;3.4035,1.9574,0;3.7489,-.0126,0;-8.7191,3.6538,0;-7.1972,4.9514,0;-.5586,-4.1338,0;2.5912,.7997,0;-2.5903,1.1954,0;-7.3093,3.5417,0;3.5762,.9724,0;-7.9581,4.3026,0;-1.36,.5838,0;-7.2157,2.1709,0;-.321,-.3833,0;-7.5257,.7857,0;-6.485,-.1795,0;1.0376,.0273,0;-5.1247,.2434,0;1.3597,1.4149,0;-1.0404,1.9719,0;-5.8563,2.5961,0;-1.7853,-13.4034,0;-2.7257,-13.0632,0;-2.4256,-13.7035,0;-21.9722,-1.4235,0;-21.7909,-2.4069,0;-22.3732,-2.0058,0;-5.7114,-13.9674,0;-4.771,-14.3076,0;-5.4113,-14.6077,0;-9.9899,-.2305,0;-10.1712,.7529,0;-.6886,-3.0234,0;-1.629,-2.6832,0;1.6167,-3.9999,0;1.3166,-3.3596,0;-3.6626,1.5121,0;-3.487,.5276,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.3855,-12.1228,0;-1.4451,-12.463,0;-20.9888,-1.2421,0;-20.8074,-2.2255,0;-4.4308,-13.3672,0;-5.3712,-13.027,0;1.2765,-4.9402,0;.3361,-4.6,0;-2.0453,-11.1825,0;-1.1049,-11.5227,0;-20.0054,-1.0607,0;-19.824,-2.0441,0;-4.0906,-12.4269,0;-5.031,-12.0867,0;.9363,-5.8806,0;-.0041,-5.5404,0;-1.7051,-10.2421,0;-.7647,-10.5823,0;-19.022,-.8794,0;-18.8406,-1.8628,0;-3.7504,-11.4865,0;-4.6908,-11.1463,0;.5961,-6.8209,0;-.3443,-6.4807,0;-1.3649,-9.3018,0;-.4245,-9.642,0;-18.0385,-.698,0;-17.8572,-1.6814,0;-3.4102,-10.5462,0;-4.3506,-10.206,0;.2559,-7.7613,0;-.6845,-7.4211,0;-1.0247,-8.3614,0;-.0843,-8.7016,0;-17.0551,-.5166,0;-16.8738,-1.5001,0;-3.07,-9.6058,0;-4.0104,-9.2656,0;-16.0717,-.3353,0;-15.8904,-1.3187,0;-2.7298,-8.6655,0;-3.6702,-8.3253,0;-15.0883,-.1539,0;-14.9069,-1.1373,0;-2.3896,-7.7251,0;-3.33,-7.3849,0;-14.1049,.0274,0;-13.9235,-.956,0;-2.0494,-6.7848,0;-2.9898,-6.4446,0;-13.1215,.2088,0;-12.9401,-.7746,0;-1.7092,-5.8444,0;-2.6496,-5.5042,0;-12.138,.3902,0;-11.9567,-.5933,0;-2.3094,-4.5639,0;-1.369,-4.9041,0;-11.1546,.5715,0;-1.9692,-3.6235,0;-1.9551,-1.2359,0;-9.0869,1.7654,0;1.6161,-1.2553,0;-7.2998,-1.3266,0;-5.2023,-1.6009,0;1.4983,4.4674,0;-10.4114,-1.0709,0;3.7868,2.2784,0;3.3655,-.3336,0;-9.1903,3.8211,0;-6.726,4.7841,0;
DuplicatesChEBI34898
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34898.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34898.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34898.sdf