CompChem-Database: details for selected entry

ChEBI4399_p7 (1739)

FormulaC50H84NO20
MW1019.21
InChIKeyKWRYHKRVKRBBBU-UOBCRBPMNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms155
Number_Heavy_Atoms71
Number_Rings10
Number_Bonds164
Rotat_Bonds23
Unbranched_Chain2
Chiral_Centers31
ONatoms21
HB_Donor13
HB_Acceptor12
OpenEye_HB_Donors13
OpenEye_HB_Acceptors20
Lipinski_HB_Donors13
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP0.81
logP-2.1771
PSA321.04
MR251.199
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-757.16497
PM7_Total_Energy_ev-13362.0737
PM7_Electronic_Energy_ev-191682.19338
PM7_Dipole_Debye47.6652
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.071
PM7_LUMO_Energy_ev-2.941
PM7_COSMO_Area_square_ang856.63
PM7_COSMO_Volue_cubic_ang1217.72
PM7_Electron_Affinity_ev2.941
PM7_Ionization_Energy_ev11.071
PM7_Energy_Gap_ev8.13
PM7_Global_Hardness_ev4.065
PM7_Global_Softness_ev0.24600246002460024
PM7_Chemical_Potential_ev-7.006
PM7_Electronigativity_ev7.006
PM7_Back_Donation_Energy_ev-1.01625
PM7_Electrophilicity_ev6.037396801968019
OPENEYE_Name(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1~{S},2~{R},5~{S},7~{S},10~{S},11~{S},14~{S},15~{R},16~{S},17~{S},20~{S},22~{S},23~{S})-10,14,16,20-tetramethyl-22-azoniahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracosan-7-yl]oxy]tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C5[NH+]4CC(CC5)C)C)C)C6(C1CC(CC6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@H]3[N@@H+]2C[C@H](CC3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O
InChI1/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/p+1/fC50H84NO20/h51H/q+1
InChI_3D1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/p+1/t20-,21+,22-,23-,24+,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-/m0/s1
AuxInfo1/1/N:44,45,46,47,4,1,2,5,6,3,8,7,10,9,11,48,49,50,12,18,19,13,22,14,15,16,20,21,23,35,36,37,17,24,28,29,25,26,31,32,33,30,27,34,38,40,39,41,42,43,51,65,66,67,56,57,60,61,58,59,62,63,64,52,68,53,54,55,70,69,71/F:m/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;;s3;s6;;;;;s1s10;s2;s3s14;s9s14;;s4s11;s17;s5s19;s9s17;s6s10;s12;s23;;;;s25;s27;s26;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s8s13s15;s7s16s17;s18;s19;s42;s43;s35;s36;s37;s11s20s21;s12s38;s35s39;s36s41;s37s40;s23;s24;s25;s26;s28;s29;s31;s32;s33;s48;s49;s50;s22s40;s27s38;s30s41;s34s39;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s49;s50;s50;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s51;/rC:11.8864,6.1265,0;12.5299,6.8918,0;10.8632,8.9466,0;16.1843,11.7377,0;15.1997,11.9124,0;8.9325,6.6505,0;11.5068,9.712,0;9.5761,7.4158,0;13.8319,8.6311,0;10.2582,5.5357,0;15.8818,10.0323,0;-.8675,1.5027,0;10.9017,6.3011,0;12.1889,7.8319,0;11.2043,8.0066,0;12.8325,8.5973,0;13.2801,10.1522,0;16.5254,10.7977,0;13.5567,11.1131,0;14.5561,11.147,0;14.1085,9.5921,0;9.2735,5.7104,0;-.8675,.4975,0;;5.049,-.7419,0;4.9314,4.6504,0;1.5589,3.3794,0;4.1844,-1.2444,0;1.559,4.3794,0;5.266,3.708,0;.8675,.4975,0;5.0519,.2581,0;5.5758,5.4151,0;2.422,2.8743,0;3.3139,-.7418,0;2.431,4.8794,0;6.2551,3.5285,0;.8675,1.5027,0;4.1814,.7607,0;6.5648,5.2357,0;3.294,3.3743,0;10.5607,7.2412,0;12.4914,9.5373,0;17.6489,9.4559,0;13.6806,12.8588,0;11.5453,7.0665,0;12.0698,11.2358,0;2.7186,-2.3875,0;1.3075,6.2211,0;7.7628,2.6401,0;14.8972,10.207,0;0,2.0104,0;3.308,.2633,0;3.303,4.3794,0;6.9095,4.2915,0;-1.4629,-1.1481,0;.642,-.7667,0;6.7727,-.4397,0;4.2917,5.419,0;5.3119,-2.5828,0;-.1647,4.0773,0;1.8525,.6702,0;5.3949,1.1975,0;6.1809,7.0572,0;2.3784,-3.3278,0;.6654,6.9878,0;8.6243,2.1324,0;7.5498,5.4083,0;1.2132,2.441,0;4.28,3.5412,0;3.5416,1.5293,0;11.7149,5.6568,0;12.3191,5.876,0;12.8509,6.5085,0;12.9632,7.1414,0;10.5422,9.3299,0;10.4299,8.697,0;16.6768,11.824,0;16.1848,12.2377,0;15.3712,12.3821,0;14.7669,12.1628,0;8.6115,7.0338,0;8.4992,6.4009,0;11.6783,10.1816,0;11.074,9.9624,0;9.7476,7.8855,0;9.1433,7.6663,0;13.7965,8.1324,0;14.3242,8.5438,0;10.0867,5.0661,0;10.6909,5.2853,0;15.7103,9.5626,0;16.3145,9.7819,0;-1.3597,1.4149,0;-1.0404,1.9719,0;10.4094,6.3885,0;12.0184,8.3019,0;11.5261,8.3892,0;13.0512,8.1476,0;13.7501,10.3227,0;16.9586,11.0472,0;13.0644,11.2005,0;15.0484,11.0597,0;13.6385,9.4216,0;9.273,5.2104,0;-1.36,.5838,0;-.321,-.3833,0;5.2205,-1.2116,0;4.4969,4.403,0;1.0667,3.4672,0;3.8634,-1.6278,0;1.3889,4.8496,0;5.263,3.208,0;1.0376,.0273,0;5.5442,.1704,0;5.1435,5.6664,0;2.0988,2.4928,0;2.8212,-.6569,0;2.752,5.2628,0;6.0808,3.0599,0;1.3597,1.4149,0;4.5035,1.1431,0;6.5663,5.7357,0;3.4627,2.9036,0;17.2655,9.1349,0;18.0322,9.7769,0;17.9699,9.0726,0;14.1793,12.8234,0;13.1818,12.8941,0;13.716,13.3575,0;11.458,6.5742,0;11.6326,7.5588,0;12.0376,6.9792,0;12.5551,11.3562,0;11.5845,11.1153,0;11.9493,11.721,0;3.1888,-2.5575,0;2.2484,-2.2174,0;.9241,5.9001,0;1.6908,6.5421,0;7.5089,2.2093,0;8.0166,3.0709,0;-1.9551,-1.2359,0;.4706,-1.2363,0;7.0938,-.823,0;3.7989,5.3341,0;5.1418,-3.053,0;-.4857,4.4607,0;2.0239,1.1399,0;5.8873,1.2838,0;5.861,7.4415,0;2.7006,-3.7102,0;.173,6.9015,0;8.6199,1.6324,0;15.0176,9.7217,0;
DuplicatesChEBI4399_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4399_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4399_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4399_p7.sdf