CompChem-Database: details for selected entry

ChEBI4002_s0 (1619)

FormulaC47H80O18
MW933.14
InChIKeyJDYWIMCSAUNOHC-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms65
Number_Rings8
Number_Bonds152
Rotat_Bonds25
Unbranched_Chain2
Chiral_Centers26
ONatoms18
HB_Donor12
HB_Acceptor12
OpenEye_HB_Donors12
OpenEye_HB_Acceptors18
Lipinski_HB_Donors12
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP1.26
logP-0.583
PSA298.14
MR230.321
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-843.0652
PM7_Total_Energy_ev-12169.16633
PM7_Electronic_Energy_ev-181920.89653
PM7_Dipole_Debye4.59245
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.319
PM7_LUMO_Energy_ev0.977
PM7_COSMO_Area_square_ang722.68
PM7_COSMO_Volue_cubic_ang1166.98
PM7_Electron_Affinity_ev-0.977
PM7_Ionization_Energy_ev9.319
PM7_Energy_Gap_ev10.296
PM7_Global_Hardness_ev5.148
PM7_Global_Softness_ev0.19425019425019424
PM7_Chemical_Potential_ev-4.171
PM7_Electronigativity_ev4.171
PM7_Back_Donation_Energy_ev-1.287
PM7_Electrophilicity_ev1.689708721833722
OPENEYE_Name(2~{R},3~{R},4~{R},5~{R},6~{S})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[[(1~{R},3~{S},6~{S},7~{S},8~{S},11~{S},12~{S},14~{S},15~{R},16~{S})-15-[(1~{R},4~{S})-4,5-dihydroxy-1,5-dimethyl-hexyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-14-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1CC2C3(CCC(C2(C)CO)OC4C(C(C(CO4)O)O)O)CC35C1C6(CC(C(C6(CC5)C)C(C)CCC(C(C)(C)O)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)O)C
Canonical_SMILESOC[C@@]1(C)[C@H](CC[C@@]23[C@@H]1CC[C@@H]1[C@]3(C2)CC[C@@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@H](CC[C@@H](C(O)(C)C)O)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O
InChI1/C47H80O18/c1-21(8-11-28(50)42(3,4)59)30-24(63-41-38(58)35(55)33(53)25(64-41)18-61-39-37(57)34(54)31(51)22(2)62-39)16-45(7)27-10-9-26-43(5,20-48)29(65-40-36(56)32(52)23(49)17-60-40)12-13-46(26)19-47(27,46)15-14-44(30,45)6/h21-41,48-59H,8-20H2,1-7H3
InChI_3D1S/C47H80O18/c1-21(8-11-28(50)42(3,4)59)30-24(63-41-38(58)35(55)33(53)25(64-41)18-61-39-37(57)34(54)31(51)22(2)62-39)16-45(7)27-10-9-26-43(5,20-48)29(65-40-36(56)32(52)23(49)17-60-40)12-13-46(26)19-47(27,46)15-14-44(30,45)6/h21-41,48-59H,8-20H2,1-7H3/t21-,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40+,41-,43-,44+,45+,46+,47-/m1/s1
AuxInfo1/0/N:38,34,39,40,37,35,36,43,2,1,44,3,4,6,5,7,9,41,8,42,45,24,15,14,25,11,10,46,13,12,19,16,20,17,18,21,23,22,28,26,27,47,33,31,32,30,29,60,51,61,55,52,56,53,54,57,59,58,62,48,65,49,64,50,63/E:(3,4)/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;;;s1;s2;;s3;s7s12;s9;s15;;;s17;s18;s16;s18;s17;s19;s20;s21;s22;s23;s5s8s10;s4s8s11s29;s6s12;s7s10s31;s11s13;s24;s31;s32;s33;;;;s25;s33;;s43;s12s38s43;s44;s39s40s46;s9s26;s24s28;s25s27;s15;s16;s17;s18;s19;s20;s21;s22;s23;s42;s46;s47;s13s26;s14s27;s28s41;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:2.1661,6.8132,0;2.5078,5.8683,0;.5652,3.5586,0;.2202,4.5047,0;-.4587,6.3859,0;-.7997,7.3313,0;1.3044,8.8123,0;-.1162,5.4424,0;-.8675,1.5027,0;1.1723,6.9838,0;1.8656,5.1018,0;-.295,9.0927,0;1.5589,3.3794,0;.6066,9.5336,0;-.8675,.4975,0;;9.4326,8.58,0;4.2999,12.051,0;9.6404,9.5582,0;4.7763,11.1717,0;.8675,.4975,0;3.3004,12.0838,0;8.4833,8.2654,0;8.8914,10.2286,0;4.2478,10.3166,0;.8675,1.5027,0;2.7719,11.2288,0;7.7343,8.9358,0;.5269,6.2162,0;.8754,5.2722,0;-.1544,8.099,0;.8341,7.9257,0;2.2074,4.146,0;8.0714,11.7746,0;.1877,7.1593,0;2.5797,7.8007,0;3.3262,2.8003,0;-2.9627,8.4248,0;-3.9341,12.305,0;-3.2069,13.518,0;5.8748,9.6722,0;3.7274,5.0133,0;-2.2355,9.6377,0;-2.4783,10.6078,0;-1.9926,8.6677,0;-2.7212,11.5778,0;-2.964,12.5479,0;0,2.0104,0;7.9346,9.9208,0;3.2429,10.3408,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;9.6829,6.848,0;4.0495,13.7829,0;11.2637,8.9043,0;6.1479,12.2585,0;2.5912,.7997,0;1.6752,12.733,0;7.1085,7.1826,0;4.5959,5.5089,0;-1.7511,11.8207,0;-1.994,12.7908,0;1.2132,2.441,0;1.9845,10.6123,0;6.8046,9.304,0;2.1649,7.3132,0;2.6585,6.9001,0;2.9411,6.1177,0;2.8291,5.4851,0;.5641,3.0586,0;.0728,3.4722,0;-.2134,4.2557,0;-.0991,4.8894,0;-.4578,5.8859,0;-.9511,6.2994,0;-1.2333,7.0823,0;-1.1205,7.7149,0;1.6254,9.1956,0;1.7192,8.5331,0;-.2851,4.9718,0;-.5504,5.6904,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3442,6.5143,0;2.3577,5.0138,0;-.4665,9.5623,0;1.9909,3.1277,0;.3412,9.9573,0;-1.36,.5838,0;-.321,-.3833,0;9.9323,8.5636,0;4.7745,12.2083,0;9.9045,9.9827,0;5.1498,10.8393,0;1.0376,.0273,0;3.4029,12.5732,0;8.7202,7.8251,0;9.2851,10.5368,0;4.1482,9.8266,0;1.3597,1.4149,0;2.3993,11.5622,0;7.4714,8.5105,0;8.5131,12.0089,0;7.6297,11.5403,0;7.8371,12.2163,0;.6575,7.3304,0;-.2821,6.9883,0;.3587,6.6895,0;2.6154,8.2994,0;2.5439,7.302,0;3.0784,7.765,0;3.7107,3.1199,0;2.9417,2.4806,0;3.6458,2.4158,0;-2.8412,7.9398,0;-3.0841,8.9098,0;-3.4477,8.3034,0;-3.8127,11.82,0;-4.0555,12.7901,0;-4.4191,12.1836,0;-3.6919,13.3965,0;-2.7219,13.6394,0;-3.3283,14.003,0;6.0589,10.1371,0;5.6907,9.2074,0;3.9752,4.579,0;3.4796,5.4475,0;-1.7504,9.7591,0;-2.7205,9.5163,0;-2.9633,10.4864,0;-1.9933,10.7292,0;-1.8712,8.1826,0;-3.2062,11.4564,0;-1.9551,-1.2359,0;.9521,-1.8113,0;10.1472,6.6625,0;4.4423,14.0923,0;11.6574,9.2125,0;6.6127,12.0744,0;2.9122,.4164,0;1.6037,13.2278,0;7.18,6.6878,0;5.0276,5.2567,0;-1.4034,11.4614,0;-1.8566,13.2715,0;
DuplicatesChEBI4002_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4002_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4002_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4002_s0.sdf