CompChem-Database: details for selected entry

ChEBI3338 (1187)

FormulaC55H86O25
MW1147.27
InChIKeyTVDLDADJOJWXBX-SWDWOJRENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms80
Number_Rings9
Number_Bonds174
Rotat_Bonds27
Unbranched_Chain2
Chiral_Centers28
ONatoms25
HB_Donor13
HB_Acceptor16
OpenEye_HB_Donors13
OpenEye_HB_Acceptors23
Lipinski_HB_Donors13
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP0.19
logP-1.9674
PSA397.27
MR271.615
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1111.22032
PM7_Total_Energy_ev-15299.81564
PM7_Electronic_Energy_ev-234361.58242
PM7_Dipole_Debye8.31453
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.464
PM7_LUMO_Energy_ev-0.046
PM7_COSMO_Area_square_ang910.21
PM7_COSMO_Volue_cubic_ang1349.34
PM7_Electron_Affinity_ev0.046
PM7_Ionization_Energy_ev9.464
PM7_Energy_Gap_ev9.418
PM7_Global_Hardness_ev4.709
PM7_Global_Softness_ev0.21235931195582927
PM7_Chemical_Potential_ev-4.755
PM7_Electronigativity_ev4.755
PM7_Back_Donation_Energy_ev-1.17725
PM7_Electrophilicity_ev2.4007246761520493
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-12~{a}-acetoxy-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-8-oxo-2,3,4~{a},5,6,7,8~{a},9,10,12,14,14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C(CC(=O)C3C2(CC(CC3)(C)C)OC(=O)C)(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC(=O)[C@@H]2[C@@]3(OC(=O)C)CC(C)(C)CC2)C)C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C55H86O25/c1-22(59)80-55-21-50(2,3)14-11-23(55)24(60)17-54(8)30(55)10-9-29-52(6)15-13-31(51(4,5)28(52)12-16-53(29,54)7)75-49-43(78-47-39(68)36(65)33(62)26(19-57)73-47)40(69)41(44(79-49)45(70)71)76-48-42(37(66)34(63)27(20-58)74-48)77-46-38(67)35(64)32(61)25(18-56)72-46/h10,23,25-29,31-44,46-49,56-58,61-69H,9,11-21H2,1-8H3,(H,70,71)/f/h70H
InChI_3D1S/C55H86O25/c1-22(59)80-55-21-50(2,3)14-11-23(55)24(60)17-54(8)30(55)10-9-29-52(6)15-13-31(51(4,5)28(52)12-16-53(29,54)7)75-49-43(78-47-39(68)36(65)33(62)26(19-57)73-47)40(69)41(44(79-49)45(70)71)76-48-42(37(66)34(63)27(20-58)74-48)77-46-38(67)35(64)32(61)25(18-56)72-46/h10,23,25-29,31-44,46-49,56-58,61-69H,9,11-21H2,1-8H3,(H,70,71)/t23-,25-,26-,27-,28+,29-,31+,32-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44+,46+,47+,48+,49-,52+,53-,54-,55+/m1/s1
AuxInfo1/1/N:45,49,50,51,52,47,48,46,6,1,8,9,10,13,12,11,7,54,53,55,14,5,15,3,33,32,34,18,17,2,19,26,25,27,23,22,24,29,28,21,20,31,30,16,4,36,35,38,37,43,44,41,42,39,40,74,73,75,58,56,69,68,70,66,65,67,72,71,64,57,63,61,60,62,77,78,80,79,59,76/E:(2,3)(4,5)(70,71)/F:45,49,50,51,52,47,48,46,6,1,8,9,10,13,12,11,7,54,53,55,14,5,15,3,33,32,34,18,17,2,19,26,25,27,23,22,24,29,28,21,20,31,30,16,4,36,35,38,37,43,44,41,42,39,40,74,73,75,58,56,69,68,70,66,65,67,72,71,64,63,57,61,60,62,77,78,80,79,59,76/E:(2,3)(4,5)/rA:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3;;;;s9;s10;s8;;s3s8;s4;s6;s9;s10;s16;s20;;;;s22;s23;s24;s22;s23;s21;s24;s25;s26;s27;s28;s29;s30;s31;s2s7;s2s14s15;s12s17s18;s11s17s39;s13s14;s18s19;s5;s39;s41;s42;s43;s43;s44;s44;s32;s33;s34;d3;d4;d5;s16s37;s32s35;s33s36;s34s38;s4;s21;s22;s23;s24;s25;s26;s27;s28;s29;s53;s54;s55;s5s40;s19s37;s20s38;s30s35;s31s36;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;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;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s54;s54;s55;s55;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;/rC:-.5578,8.0495,0;.0926,8.8223,0;1.4011,10.3952,0;-1.852,1.3271,0;-2.3648,8.6039,0;-.2153,7.0976,0;1.7567,9.4351,0;.0409,11.5289,0;2.7832,6.5725,0;.8254,4.2636,0;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;.3939,10.5672,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.8675,.4975,0;;5.3113,.9776,0;-5.5398,.3732,0;-2.1078,-3.7966,0;5.3172,-.0224,0;-6.1886,-.3878,0;-1.1239,-3.9751,0;4.4452,1.4776,0;-4.5553,.1975,0;.8675,.4975,0;-2.4507,-2.8572,0;4.4481,-.5276,0;-5.8495,-1.3341,0;-.4762,-3.2064,0;3.5762,.9724,0;-4.2162,-.7488,0;.8675,1.5027,0;-1.8031,-2.0885,0;1.0929,8.6477,0;-.2592,9.7783,0;1.1338,5.9702,0;1.4368,7.6971,0;-1.619,10.9077,0;2.4653,4.8522,0;-3.0049,7.8356,0;.7511,9.5875,0;1.4739,5.0298,0;.4518,7.8697,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.107,4.0852,0;3.9822,5.7249,0;3.3325,-1.8759,0;-5.8651,-3.084,0;.6434,-4.5514,0;2.0397,11.1648,0;-2.1921,.3868,0;-2.7101,9.5424,0;0,2.0104,0;3.5732,-.0327,0;-4.8616,-1.5193,0;-.8125,-2.2591,0;-2.4963,2.0919,0;1.1236,-1.3417,0;5.9065,2.6233,0;-4.9347,2.0153,0;-3.8316,-4.0987,0;7.0391,.2899,0;-7.3042,.9605,0;-1.7289,-5.6172,0;3.3177,2.8159,0;-3.5698,.3672,0;2.695,-2.6463,0;-5.874,-4.084,0;1.2831,-5.32,0;-1.3794,8.4337,0;1.2132,2.441,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5742,-1.5155,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;2.0782,9.0522,0;2.1889,9.6864,0;.5329,11.6179,0;.0378,12.0289,0;3.1035,6.1886,0;3.2162,6.8225,0;.3325,4.1794,0;.8227,3.7636,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-.8003,12.1699,0;-1.4027,11.9449,0;-1.757,9.8627,0;-1.2629,9.452,0;-.0989,10.6517,0;-1.0404,1.9719,0;1.2808,6.832,0;1.9541,6.2656,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;-5.9713,.6258,0;-2.1093,-4.2966,0;5.49,-.4915,0;-6.6231,-.6352,0;-.6916,-4.2264,0;4.7662,1.8609,0;-4.5538,.6975,0;1.0376,.0273,0;-2.8838,-3.1072,0;4.7714,-.909,0;-6.3425,-1.4175,0;-.0417,-2.9589,0;3.4047,1.4421,0;-3.7825,-.5001,0;1.3597,1.4149,0;-2.2361,-1.8385,0;-3.389,8.1556,0;-2.6207,7.5156,0;-3.3249,7.4515,0;1.221,9.7584,0;.2813,9.4166,0;.5802,10.0574,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;.3655,7.3772,0;.5382,8.3622,0;-.0406,7.956,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;2.7235,3.7644,0;3.4278,3.7017,0;3.4905,4.406,0;4.2315,5.2915,0;3.7328,6.1582,0;4.4156,5.9742,0;3.7178,-2.1946,0;2.9473,-1.5571,0;-6.3651,-3.0795,0;-5.3651,-3.0884,0;.2591,-4.8713,0;1.0276,-4.2315,0;-2.9885,2.0041,0;.9521,-1.8113,0;6.3988,2.7111,0;-5.2545,2.3996,0;-4.0031,-4.5684,0;7.3623,-.0915,0;-7.7972,.8771,0;-1.409,-6.0015,0;2.8254,2.7281,0;-3.3969,.8364,0;2.8693,-3.115,0;-6.3092,-4.3301,0;1.1102,-5.7891,0;
DuplicatesChEBI3338
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3338.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3338.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3338.sdf