CompChem-Database: details for selected entry

ChEBI18380 (6997)

FormulaC68H129N2O20P
MW1325.74
InChIKeyHLDJGHAAKRKPAV-WUOAYQHUNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms220
Number_Heavy_Atoms91
Number_Rings2
Number_Bonds221
Rotat_Bonds71
Unbranched_Chain11
Chiral_Centers14
ONatoms22
HB_Donor11
HB_Acceptor14
OpenEye_HB_Donors11
OpenEye_HB_Acceptors15
Lipinski_HB_Donors11
Lipinski_HB_Acceptors22
Lipinski_Violations4
XLogP30
XLogP15.55
logP11.5388
PSA356.67
MR356.795
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1196.44037
PM7_Total_Energy_ev-16558.09676
PM7_Electronic_Energy_ev-283204.68043
PM7_Dipole_Debye6.99827
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.449
PM7_LUMO_Energy_ev-0.805
PM7_COSMO_Area_square_ang1204.99
PM7_COSMO_Volue_cubic_ang1795.95
PM7_Electron_Affinity_ev0.805
PM7_Ionization_Energy_ev9.449
PM7_Energy_Gap_ev8.644
PM7_Global_Hardness_ev4.322
PM7_Global_Softness_ev0.23137436372049977
PM7_Chemical_Potential_ev-5.127
PM7_Electronigativity_ev5.127
PM7_Back_Donation_Energy_ev-1.0805
PM7_Electrophilicity_ev3.0409681860249886
OPENEYE_Name[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-hydroxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-hydroxy-5-[[(3~{R})-3-hydroxytetradecanoyl]amino]-4-[(3~{R})-3-hydroxytetradecanoyl]oxy-6-phosphonooxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)-3-[[(3~{R})-3-hydroxytetradecanoyl]amino]tetrahydropyran-4-yl] (3~{R})-3-hydroxytetradecanoate
SMILESC(=O)(CC(CCCCCCCCCCC)O)NC1C(C(C(OC1OCC2C(C(C(C(O2)OP(=O)(O)O)NC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O)CO)O)OC(=O)CC(CCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]2O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO)O
InChI1/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/f/h69-70,82-83H
InChI_3D1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1
AuxInfo1/1/N:15,16,17,18,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,19,20,21,22,23,24,65,66,67,68,11,12,1,2,3,4,5,6,9,10,7,8,13,14,69,70,80,81,82,83,84,71,72,73,74,78,79,75,85,86,89,76,77,87,88,90,91/E:(82,83,84)/F:15,16,17,18,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,19,20,21,22,23,24,65,66,67,68,11,12,1,2,3,4,5,6,9,10,7,8,13,14,69,70,80,81,82,83,84,71,72,73,74,78,79,85,86,75,89,76,77,87,88,90,91/E:(82,83)/rA:220cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s9;s10;s5;s6;;;;;s1;s2;s3;s4;s11;s12;s15;s16;s17;s18;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s19s61;s20s62;s21s63;s22s64;s1s5;s2s6;d1;d2;d3;d4;;s11s13;s12s14;s9;s10;s23;s65;s66;s67;s68;;;s3s7;s4s8;s13s24;s14;d75s85s86s90;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;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;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s66;s67;s68;s69;s70;s78;s79;s80;s81;s82;s83;s84;s85;s86;/rC:-2.1922,-.6184,0;-8.3588,.5742,0;.7807,-2.281,0;-6.2382,-1.5763,0;-.8675,.4975,0;-6.3031,1.8339,0;;-6.2943,.8339,0;.8675,.4975,0;-5.4268,.3365,0;.8675,1.5027,0;-4.5592,.8443,0;-.8675,1.5027,0;-5.4356,2.3417,0;-6.6148,-12.843,0;-21.1432,-1.7835,0;9.1273,-12.2477,0;-10.6241,-13.8141,0;-2.5324,-1.5588,0;-9.3422,.3929,0;1.4227,-3.0477,0;-6.5756,-2.5177,0;1.4725,3.1448,0;-3.5748,1.0198,0;-6.2746,-11.9026,0;-20.1598,-1.6021,0;8.4852,-11.481,0;-10.2868,-12.8727,0;-5.9344,-10.9623,0;-19.1764,-1.4207,0;7.8432,-10.7144,0;-9.9494,-11.9314,0;-5.5942,-10.0219,0;-18.1929,-1.2394,0;7.2011,-9.9477,0;-9.612,-10.99,0;-5.254,-9.0816,0;-17.2095,-1.058,0;6.5591,-9.181,0;-9.2746,-10.0486,0;-4.9138,-8.1412,0;-16.2261,-.8767,0;5.917,-8.4144,0;-8.9372,-9.1073,0;-4.5736,-7.2009,0;-15.2427,-.6953,0;5.275,-7.6477,0;-8.5999,-8.1659,0;-4.2334,-6.2605,0;-14.2593,-.5139,0;4.6329,-6.881,0;-8.2625,-7.2245,0;-3.8932,-5.3202,0;-13.2758,-.3326,0;3.9909,-6.1144,0;-7.9251,-6.2832,0;-3.553,-4.3798,0;-12.2924,-.1512,0;3.3488,-5.3477,0;-7.5877,-5.3418,0;-3.2128,-3.4395,0;-11.309,.0301,0;2.7068,-4.581,0;-7.2503,-4.4004,0;-2.8726,-2.4991,0;-10.3256,.2115,0;2.0647,-3.8144,0;-6.913,-3.4591,0;-1.2077,-.4429,0;-8.0241,1.5166,0;-2.8364,.1464,0;-7.71,-.1868,0;-.2043,-2.4537,0;-5.2543,-1.3978,0;-7.8686,5.1953,0;0,2.0104,0;-4.5592,1.8494,0;2.5912,.7997,0;-4.7802,-.4263,0;1.8182,4.0831,0;-3.8129,-2.1589,0;-10.1442,-.7719,0;2.8314,-3.1723,0;-7.8543,-3.1217,0;-7.9807,3.7855,0;-6.4588,5.0831,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-2.5903,1.1954,0;-6.571,3.6734,0;-7.2198,4.4343,0;-1.36,.5838,0;-6.4774,2.3026,0;-.321,-.3833,0;-6.7873,.9174,0;1.0376,.0273,0;-5.7467,-.0478,0;1.3597,1.4149,0;-4.3864,.3751,0;-1.0404,1.9719,0;-5.118,2.7278,0;-7.085,-12.6729,0;-6.1446,-13.0131,0;-6.7849,-13.3132,0;-21.2339,-1.2918,0;-21.0525,-2.2752,0;-21.6349,-1.8742,0;9.5106,-11.9267,0;8.7439,-12.5687,0;9.4483,-12.631,0;-11.0948,-13.6454,0;-10.1534,-13.9828,0;-10.7928,-14.2848,0;-3.0025,-1.3887,0;-2.0622,-1.7289,0;-9.2515,-.0989,0;-9.4329,.8846,0;1.806,-2.7267,0;1.0394,-3.3687,0;-6.1049,-2.6864,0;-7.0463,-2.349,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.6626,1.5121,0;-3.487,.5276,0;-5.8044,-12.0727,0;-6.7448,-11.7325,0;-20.2505,-1.1104,0;-20.0691,-2.0938,0;8.1019,-11.802,0;8.8685,-11.16,0;-9.8161,-13.0414,0;-10.7574,-12.704,0;-5.4642,-11.1324,0;-6.4046,-10.7922,0;-19.267,-.929,0;-19.0857,-1.9125,0;7.4598,-11.0354,0;8.2265,-10.3933,0;-9.4787,-12.1001,0;-10.4201,-11.7627,0;-5.124,-10.192,0;-6.0644,-9.8518,0;-18.2836,-.7477,0;-18.1023,-1.7311,0;6.8178,-10.2687,0;7.5844,-9.6267,0;-9.1413,-11.1587,0;-10.0827,-10.8213,0;-4.7838,-9.2517,0;-5.7242,-8.9115,0;-17.3002,-.5663,0;-17.1188,-1.5497,0;6.1757,-9.502,0;6.9424,-8.86,0;-8.8039,-10.2173,0;-9.7453,-9.8799,0;-4.4436,-8.3113,0;-5.384,-7.9711,0;-16.3168,-.385,0;-16.1354,-1.3684,0;5.5337,-8.7354,0;6.3004,-8.0933,0;-8.4665,-9.276,0;-9.4079,-8.9386,0;-4.1034,-7.371,0;-5.0438,-7.0308,0;-15.3334,-.2036,0;-15.152,-1.187,0;4.8916,-7.9687,0;5.6583,-7.3267,0;-8.1292,-8.3346,0;-9.0705,-7.9972,0;-3.7632,-6.4306,0;-4.7036,-6.0904,0;-14.3499,-.0222,0;-14.1686,-1.0057,0;4.2496,-7.202,0;5.0163,-6.56,0;-7.7918,-7.3932,0;-8.7332,-7.0558,0;-3.423,-5.4903,0;-4.3634,-5.1501,0;-13.3665,.1591,0;-13.1852,-.8243,0;3.6075,-6.4354,0;4.3742,-5.7933,0;-7.4544,-6.4518,0;-8.3958,-6.1145,0;-3.0828,-4.5499,0;-4.0232,-4.2097,0;-12.3831,.3405,0;-12.2018,-.6429,0;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DuplicatesChEBI18380
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18380.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18380.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18380.sdf