CompChem-Database: details for selected entry

ChEBI180856_s0 (96636)

FormulaC51H82O21
MW1031.2
InChIKeyQVKNFOCNXKZPMO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms72
Number_Rings10
Number_Bonds163
Rotat_Bonds21
Unbranched_Chain2
Chiral_Centers28
ONatoms21
HB_Donor11
HB_Acceptor11
OpenEye_HB_Donors11
OpenEye_HB_Acceptors21
Lipinski_HB_Donors11
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP1.2
logP-0.9309
PSA314.83
MR248.323
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-922.93108
PM7_Total_Energy_ev-13572.40448
PM7_Electronic_Energy_ev-198450.21038
PM7_Dipole_Debye7.89595
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.278
PM7_LUMO_Energy_ev0.596
PM7_COSMO_Area_square_ang840.23
PM7_COSMO_Volue_cubic_ang1220.95
PM7_Electron_Affinity_ev-0.596
PM7_Ionization_Energy_ev9.278
PM7_Energy_Gap_ev9.874
PM7_Global_Hardness_ev4.937
PM7_Global_Softness_ev0.20255215718047398
PM7_Chemical_Potential_ev-4.341
PM7_Electronigativity_ev4.341
PM7_Back_Donation_Energy_ev-1.23425
PM7_Electrophilicity_ev1.9084748835325096
OPENEYE_Name(2~{R},3~{S},4~{S},5~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-2-[(2~{R},3~{S},4~{S},5~{S})-5-hydroxy-2-[[(1~{R},2~{S},5~{S},7~{R},10~{S},11~{R},14~{R},15~{S},16~{S},18~{R},20~{R})-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy]-3-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol
SMILESC(=C(C)C)C1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(CO1)O)O)O)C)(C)O
Canonical_SMILESOC[C@@H]1O[C@H](O[C@H]2[C@@H](O)CO[C@@H]([C@H]2O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@]2([C@@H]3CC[C@H]3[C@]42CO[C@@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O
InChI1/C51H82O21/c1-22(2)14-23-15-49(7,62)41-24-8-9-30-47(5)12-11-31(46(3,4)29(47)10-13-48(30,6)50(24)20-51(41,72-23)66-21-50)68-44-40(71-43-37(61)33(57)26(54)18-64-43)38(27(55)19-65-44)69-45-39(35(59)34(58)28(16-52)67-45)70-42-36(60)32(56)25(53)17-63-42/h14,23-45,52-62H,8-13,15-21H2,1-7H3
InChI_3D1S/C51H82O21/c1-22(2)14-23-15-49(7,62)41-24-8-9-30-47(5)12-11-31(46(3,4)29(47)10-13-48(30,6)50(24)20-51(41,72-23)66-21-50)68-44-40(71-43-37(61)33(57)26(54)18-64-43)38(27(55)19-65-44)69-45-39(35(59)34(58)28(16-52)67-45)70-42-36(60)32(56)25(53)17-63-42/h14,23-45,52-62H,8-13,15-21H2,1-7H3/t23-,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,47+,48-,49-,50+,51+/m0/s1
AuxInfo1/0/N:44,45,48,49,46,47,50,3,4,5,6,8,7,1,9,51,11,12,13,10,14,2,15,16,21,22,23,33,18,17,20,24,25,28,26,29,30,27,31,32,19,34,35,36,37,41,39,40,42,38,43,68,58,59,60,61,62,64,63,65,66,67,52,53,54,55,57,69,70,71,72,56/E:(1,2)(3,4)/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;;;;;;s1s9;s3;s4;s5;s16;s6;s11;s12;s13;s21;s22;;s23;s26;s24;s25;s26;s27;s28;s29;s30;s32;s31;s10s14s16;s8s17s18;s7s17s38;s18s20;s9s19;s10s19;s2;s2;s39;s40;s41;s41;s42;s33;s11s34;s12s35;s13s36;s14s43;s15s43;s33s37;s21;s22;s23;s24;s25;s26;s28;s29;s30;s42;s51;s20s36;s27s37;s31s34;s32s35;s1;s3;s3;s4;s4;s5;s5;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;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;/rC:15.3986,-.2374,0;16.2956,-.6793,0;10.7613,-.7602,0;9.8973,-.2568,0;9.909,2.7431,0;7.3051,1.2534,0;10.7731,2.2397,0;8.1691,.75,0;13.9764,-1.6,0;12.5855,1.0416,0;-.8675,1.5027,0;7.3043,5.3716,0;5.0234,.2076,0;12.5012,1.2329,0;14.5673,-.7933,0;11.6293,-.2637,0;9.9012,.7431,0;9.0411,2.2465,0;12.5791,-.5764,0;7.309,2.2534,0;-.8675,.4975,0;7.3073,6.3768,0;4.0348,.3899,0;;6.4412,6.8769,0;1.5648,4.3794,0;3.7029,1.3333,0;2.4309,4.8794,0;.8675,.4975,0;5.5723,6.3819,0;1.5589,3.3794,0;4.3495,2.0961,0;3.2999,4.3742,0;.8675,1.5027,0;5.5693,5.3767,0;5.3381,1.9138,0;2.428,2.8742,0;11.6332,.7363,0;9.0371,1.2466,0;10.7692,1.2397,0;8.177,2.7499,0;12.9823,-1.4915,0;13.1701,.2303,0;16.3615,-1.6771,0;17.1269,-.1233,0;9.9051,1.7431,0;10.7652,.2397,0;7.5372,3.5185,0;9.3072,4.0861,0;13.0975,-3.2378,0;3.6429,5.3135,0;0,2.0104,0;6.4353,4.8665,0;5.68,.9686,0;13.3653,.7295,0;14.1642,.1219,0;3.3029,3.369,0;-1.4629,-1.1481,0;7.9075,8.0206,0;3.0484,.2259,0;1.1236,-1.3417,0;5.3216,8.2218,0;-.1598,4.0823,0;1.3074,6.2211,0;1.8525,.6702,0;5.2348,7.3233,0;12.011,-1.7297,0;3.9858,6.2529,0;6.3235,2.0836,0;3.0654,2.1037,0;1.2132,2.441,0;4.9594,3.7364,0;15.3656,.2616,0;11.0812,-1.1445,0;10.4384,-1.142,0;9.7244,-.726,0;9.4052,-.1681,0;9.5892,3.1274,0;10.2319,3.1249,0;7.1322,.7842,0;6.813,1.3421,0;10.946,2.7089,0;11.2652,2.151,0;8.489,.3657,0;7.8463,.3682,0;14.4249,-1.8209,0;13.8367,-2.0801,0;12.3839,1.4992,0;13.0195,1.2899,0;-1.3597,1.4149,0;-1.0404,1.9719,0;7.7968,5.4579,0;7.4757,4.9019,0;4.8477,-.2605,0;5.4534,-.0475,0;12.1813,1.6172,0;12.8241,1.6147,0;14.9132,-1.1543,0;11.6796,-.7611,0;9.4672,.4949,0;8.6071,1.9982,0;13.0762,-.6306,0;7.1399,2.7239,0;-1.36,.5838,0;7.7995,6.289,0;4.0304,-.1101,0;-.321,-.3833,0;6.7634,7.2592,0;1.3947,4.8496,0;3.2677,1.0871,0;2.753,5.2617,0;1.0376,.0273,0;5.0795,6.297,0;1.067,3.4686,0;3.918,2.3487,0;3.7924,4.2878,0;1.3597,1.4149,0;5.0773,5.466,0;5.341,2.4138,0;2.1047,2.4928,0;15.8625,-1.71,0;16.8604,-1.6442,0;16.3944,-2.176,0;17.4048,-.5389,0;16.8489,.2923,0;17.5425,.1546,0;9.6568,2.1771,0;10.1534,1.3091,0;10.3391,1.9914,0;11.2652,.2378,0;10.2652,.2417,0;10.7633,-.2602,0;7.153,3.1986,0;7.9215,3.8384,0;7.2174,3.9028,0;8.9254,4.409,0;9.6889,3.7632,0;9.6301,4.4678,0;13.5964,-3.2048,0;12.5986,-3.2707,0;13.1304,-3.7367,0;3.1732,5.485,0;4.1125,5.142,0;-1.9551,-1.2359,0;8.4,8.1069,0;2.8728,-.2422,0;.9521,-1.8113,0;5.4945,8.691,0;-.4797,4.4666,0;1.4789,6.6908,0;2.1735,.2869,0;4.7429,7.4125,0;11.8713,-2.2097,0;3.6648,6.6362,0;
DuplicatesChEBI180856_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180856_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180856_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180856_s0.sdf