CompChem-Database: details for selected entry

ChEBI12427_s0 (4845)

FormulaC41H72N2O17P2
MW926.97
InChIKeyQBRZRKKUHJLMCY-RAEJOLILNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms62
Number_Rings2
Number_Bonds135
Rotat_Bonds35
Unbranched_Chain3
Chiral_Centers11
ONatoms19
HB_Donor9
HB_Acceptor11
OpenEye_HB_Donors9
OpenEye_HB_Acceptors12
Lipinski_HB_Donors9
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP1.11
logP4.8826
PSA308.95
MR231.05
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-922.8311
PM7_Total_Energy_ev-11758.70021
PM7_Electronic_Energy_ev-165400.10989
PM7_Dipole_Debye4.23353
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.988
PM7_LUMO_Energy_ev-1.07
PM7_COSMO_Area_square_ang738.26
PM7_COSMO_Volue_cubic_ang1155.96
PM7_Electron_Affinity_ev1.07
PM7_Ionization_Energy_ev8.988
PM7_Energy_Gap_ev7.918
PM7_Global_Hardness_ev3.959
PM7_Global_Softness_ev0.2525890376357666
PM7_Chemical_Potential_ev-5.029
PM7_Electronigativity_ev5.029
PM7_Back_Donation_Energy_ev-0.98975
PM7_Electrophilicity_ev3.1940945945945947
OPENEYE_Name[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [hydroxy-[(3~{R},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
SMILESC(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)NC(=O)C)C)C)C
Canonical_SMILESOC[C@H]1O[C@H](O[P@](=O)(O[P@](=O)(OCC[C@@H](CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)C)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C
InChI1/C41H72N2O17P2/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-12-20-29(6)21-22-55-61(51,52)60-62(53,54)59-41-35(43-31(8)47)38(50)39(33(24-45)57-41)58-40-34(42-30(7)46)37(49)36(48)32(23-44)56-40/h13,15,17,19,29,32-41,44-45,48-50H,9-12,14,16,18,20-24H2,1-8H3,(H,42,46)(H,43,47)(H,51,52)(H,53,54)/f/h42-43,51,53H
InChI_3D1S/C41H72N2O17P2/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-12-20-29(6)21-22-55-61(51,52)60-62(53,54)59-41-35(43-31(8)47)38(50)39(33(24-45)57-41)58-40-34(42-30(7)46)37(49)36(48)32(23-44)56-40/h13,15,17,19,29,32-41,44-45,48-50H,9-12,14,16,18,20-24H2,1-8H3,(H,42,46)(H,43,47)(H,51,52)(H,53,54)/b26-15+,27-17+,28-19-/t29-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1
AuxInfo1/1/N:21,22,23,24,25,28,26,27,29,30,31,32,1,33,2,34,3,35,4,38,39,40,36,37,5,6,7,8,41,9,10,17,18,11,12,15,13,14,16,19,20,42,43,53,54,44,45,52,50,51,47,56,46,55,59,48,49,57,58,60,62,61/E:(1,2)(51,52)(53,54)/F:21,22,23,24,25,28,26,27,29,30,31,32,1,33,2,34,3,35,4,38,39,40,36,37,5,6,7,8,41,9,10,17,18,11,12,15,13,14,16,19,20,42,43,53,54,44,45,52,50,51,56,47,55,46,59,48,49,57,58,60,62,61/E:(1,2)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;;;;s11;s12;s13;s14;s15;s16;s11;s12;s5;s5;s6;s7;s8;s9;s10;;s1;s2;s3;s4;s6s29;s7s30;s8s31;s17;s18;s32;;s39;s28s38s39;s9s11;s10s12;d9;d10;;;s17s19;s18s20;s13;s14;s15;s36;s37;;;s16s19;s20;s40;;d46s55s58s60;d47s56s59s60;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;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;s50;s51;s52;s53;s54;s55;s56;/rC:-9.1704,21.1362,0;-7.6936,17.8469,0;-7.9211,14.2486,0;-8.1485,10.6502,0;-10.1117,21.4736,0;-8.635,18.1843,0;-7.1582,14.8951,0;-7.3856,11.2967,0;-.8186,-1.9129,0;-6.1459,-.6794,0;-.8675,.4975,0;-4.5714,1.1464,0;;-3.7025,.6515,0;.8675,.4975,0;-2.8364,1.1515,0;.8675,1.5027,0;-2.8394,2.1567,0;-.8675,1.5027,0;-4.5744,2.1516,0;-10.8746,20.827,0;-10.2902,22.4575,0;-9.3978,17.5378,0;-6.2168,14.5577,0;-6.4443,10.9593,0;-1.1588,-2.8533,0;-6.4833,-1.6207,0;-8.597,7.5199,0;-8.9919,20.1522,0;-7.5151,16.863,0;-7.7426,13.2646,0;-7.97,9.6662,0;-8.8134,19.1683,0;-7.3366,15.879,0;-7.5641,12.2807,0;1.4725,3.1448,0;-2.2392,3.8006,0;-7.7916,8.6823,0;-7.4346,6.7144,0;-7.2562,5.7305,0;-7.6131,7.6984,0;-1.4629,-1.1481,0;-5.1619,-.5009,0;.1659,-1.7374,0;-6.7924,.0835,0;-6.3638,.8107,0;-5.9153,3.9411,0;0,2.0104,0;-3.7084,2.6619,0;1.1236,-1.3417,0;-3.0582,-.1133,0;2.5912,.7997,0;1.8182,4.0831,0;-1.8962,4.7399,0;-7.5262,1.6162,0;-7.8832,3.5841,0;-1.852,1.3271,0;-5.5583,1.9732,0;-7.0777,4.7465,0;-6.7207,2.7786,0;-6.5423,1.7947,0;-6.8992,3.7626,0;-8.7889,21.4594,0;-7.3122,18.1702,0;-8.3917,14.4173,0;-8.6192,10.8189,0;-1.36,.5838,0;-5.0642,1.2313,0;-.321,-.3833,0;-4.0224,.2672,0;1.0376,.0273,0;-2.6649,.6819,0;1.3597,1.4149,0;-2.3469,2.0704,0;-1.0404,1.9719,0;-4.7486,2.6203,0;-10.5513,20.4456,0;-11.1979,21.2085,0;-11.2561,20.5038,0;-10.7822,22.3683,0;-9.7982,22.5468,0;-10.3794,22.9495,0;-9.0746,17.1564,0;-9.7211,17.9192,0;-9.7793,17.2145,0;-6.3855,14.087,0;-6.0481,15.0284,0;-5.7461,14.389,0;-6.613,10.4886,0;-6.2756,11.43,0;-5.9736,10.7906,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-6.954,-1.452,0;-6.0127,-1.7894,0;-6.6521,-2.0914,0;-8.5078,7.0279,0;-8.6863,8.0119,0;-9.089,7.4306,0;-8.4999,20.2415,0;-9.4839,20.063,0;-8.0071,16.7737,0;-7.0231,16.9522,0;-8.2346,13.1754,0;-7.2506,13.3539,0;-7.4781,9.7555,0;-8.462,9.577,0;-9.3054,19.079,0;-8.3215,19.2575,0;-6.8447,15.9683,0;-7.8286,15.7898,0;-7.0721,12.3699,0;-8.0561,12.1914,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.7089,3.9721,0;-1.7695,3.6291,0;-7.2996,8.7715,0;-8.2835,8.5931,0;-6.9427,6.8036,0;-7.9266,6.6252,0;-6.7642,5.8197,0;-7.7481,5.6412,0;-7.1211,7.7876,0;-1.9551,-1.2359,0;-4.8387,-.8824,0;1.6161,-1.2553,0;-3.2283,-.5835,0;2.9122,.4164,0;1.4983,4.4674,0;-2.2173,5.1233,0;-7.6949,1.1455,0;-8.0519,3.1134,0;
DuplicatesChEBI12427_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12427_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12427_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12427_s0.sdf