CompChem-Database: details for selected entry

ChEBI18396_s0 (7008)

FormulaC47H82N2O22P2
MW1089.11
InChIKeyCMBCFQGXXHOGEH-CBSQJKBCNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms73
Number_Rings3
Number_Bonds157
Rotat_Bonds41
Unbranched_Chain3
Chiral_Centers16
ONatoms24
HB_Donor12
HB_Acceptor14
OpenEye_HB_Donors12
OpenEye_HB_Acceptors17
Lipinski_HB_Donors12
Lipinski_HB_Acceptors24
Lipinski_Violations3
XLogP30
XLogP-0.63
logP2.7068
PSA388.1
MR263.433
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1117.10361
PM7_Total_Energy_ev-14106.32066
PM7_Electronic_Energy_ev-209350.35826
PM7_Dipole_Debye10.30376
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.196
PM7_LUMO_Energy_ev-0.932
PM7_COSMO_Area_square_ang859.05
PM7_COSMO_Volue_cubic_ang1326.06
PM7_Electron_Affinity_ev0.932
PM7_Ionization_Energy_ev9.196
PM7_Energy_Gap_ev8.264
PM7_Global_Hardness_ev4.132
PM7_Global_Softness_ev0.2420135527589545
PM7_Chemical_Potential_ev-5.064
PM7_Electronigativity_ev5.064
PM7_Back_Donation_Energy_ev-1.033
PM7_Electrophilicity_ev3.103109390125847
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-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [hydroxy-[(3~{S},6~{E},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)OC3C(C(C(C(O3)CO)O)O)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[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)NC(=O)C
InChI1/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/f/h48-49,60,62H
InChI_3D1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/b27-15+,28-17+,29-19+/t30-,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43+,44+,45-,46+,47-/m0/s1
AuxInfo1/1/N:26,27,28,29,30,33,31,32,34,35,36,37,1,38,2,39,3,40,4,44,45,46,41,42,43,5,6,7,8,47,9,10,20,21,22,11,12,16,13,14,15,19,18,17,23,24,25,48,49,62,63,64,50,51,60,57,58,59,61,53,66,52,65,70,54,55,56,67,68,69,71,73,72/E:(1,2)(60,61)(62,63)/F:26,27,28,29,30,33,31,32,34,35,36,37,1,38,2,39,3,40,4,44,45,46,41,42,43,5,6,7,8,47,9,10,20,21,22,11,12,16,13,14,15,19,18,17,23,24,25,48,49,62,63,64,50,51,60,57,58,59,61,66,53,65,52,70,54,55,56,67,68,69,71,73,72/E:(1,2)/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;;;;s11;s12;;s15;s13;s14;s15;s16;s17;s18;s11;s12;s19;s5;s5;s6;s7;s8;s9;s10;;s1;s2;s3;s4;s6s34;s7s35;s8s36;s20;s21;s22;s37;;s45;s33s44s45;s9s11;s10s12;d9;d10;;;s20s25;s21s23;s22s24;s13;s14;s15;s16;s19;s41;s42;s43;;;s18s23;s17s25;s24;s46;;d52s65s69s71;d53s66s70s71;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;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;s48;s49;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;/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;5.3113,.9776,0;5.3172,-.0224,0;.8675,.4975,0;-2.8364,1.1515,0;4.4452,1.4776,0;4.4481,-.5276,0;.8675,1.5027,0;-2.8394,2.1567,0;-.8675,1.5027,0;-4.5744,2.1516,0;3.5762,.9724,0;-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;3.3325,-1.8759,0;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;3.5732,-.0327,0;0,2.0104,0;-3.7084,2.6619,0;1.1236,-1.3417,0;-3.0582,-.1133,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;2.695,-2.6463,0;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;2.5912,.7997,0;-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;5.804,.8927,0;5.49,-.4915,0;1.0376,.0273,0;-2.6649,.6819,0;4.7662,1.8609,0;4.7714,-.909,0;1.3597,1.4149,0;-2.3469,2.0704,0;-1.0404,1.9719,0;-4.7486,2.6203,0;3.4047,1.4421,0;-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;3.7178,-2.1946,0;2.9473,-1.5571,0;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;6.3988,2.7111,0;7.3623,-.0915,0;3.4877,3.2861,0;2.8693,-3.115,0;1.4983,4.4674,0;-2.2173,5.1233,0;-7.6949,1.1455,0;-8.0519,3.1134,0;
DuplicatesChEBI18396_s0;ChEBI61895_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18396_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18396_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18396_s0.sdf