CompChem-Database: details for selected entry

ChEBI191621_s0 (105400)

FormulaC38H62O15
MW758.9
InChIKeyWTBJYOOHMFWKMY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms115
Number_Heavy_Atoms53
Number_Rings8
Number_Bonds122
Rotat_Bonds14
Unbranched_Chain2
Chiral_Centers23
ONatoms15
HB_Donor9
HB_Acceptor9
OpenEye_HB_Donors9
OpenEye_HB_Acceptors15
Lipinski_HB_Donors9
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP0.48
logP-0.8622
PSA237.45
MR184.39
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-674.32551
PM7_Total_Energy_ev-9934.53803
PM7_Electronic_Energy_ev-125777.58573
PM7_Dipole_Debye5.09483
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.674
PM7_LUMO_Energy_ev0.881
PM7_COSMO_Area_square_ang653.41
PM7_COSMO_Volue_cubic_ang889.58
PM7_Electron_Affinity_ev-0.881
PM7_Ionization_Energy_ev9.674
PM7_Energy_Gap_ev10.555
PM7_Global_Hardness_ev5.2775
PM7_Global_Softness_ev0.18948365703458075
PM7_Chemical_Potential_ev-4.3965
PM7_Electronigativity_ev4.3965
PM7_Back_Donation_Energy_ev-1.319375
PM7_Electrophilicity_ev1.8312849123638086
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(1~{R},2~{R},4~{R},5'~{S},6~{S},7~{R},8~{R},9~{S},12~{S},13~{R},14~{S},16~{R},17~{S},18~{S})-14,17-dihydroxy-5',7,9,13-tetramethyl-18-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1CC2(C(CC3C2C(C4(O3)CCC(CO4)C)C)C5C1C6(C(CC(C(C6(CC5)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2C[C@H](O)[C@@]3([C@]([C@H]2O)(CC[C@H]2[C@@H]3CC[C@]3([C@@H]2C[C@@H]2[C@@H]3[C@@H](C)[C@@]3(O2)CC[C@@H](CO3)C)C)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C38H62O15/c1-16-5-10-38(49-14-16)17(2)26-22(52-38)11-20-18-6-9-37(53-33-30(45)27(42)21(40)15-48-33)32(47)23(50-34-31(46)29(44)28(43)24(13-39)51-34)12-25(41)36(37,4)19(18)7-8-35(20,26)3/h16-34,39-47H,5-15H2,1-4H3
InChI_3D1S/C38H62O15/c1-16-5-10-38(49-14-16)17(2)26-22(52-38)11-20-18-6-9-37(53-33-30(45)27(42)21(40)15-48-33)32(47)23(50-34-31(46)29(44)28(43)24(13-39)51-34)12-25(41)36(37,4)19(18)7-8-35(20,26)3/h16-34,39-47H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22+,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36+,37+,38-/m0/s1
AuxInfo1/0/N:34,35,36,37,3,2,1,4,5,6,7,8,38,9,10,15,16,11,12,13,20,17,18,27,19,14,21,23,22,24,25,26,28,29,30,31,32,33,51,44,43,45,47,46,48,49,50,39,40,52,42,41,53/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;;s2;s1s11;s7s11;;s3s9;s14;s7s14;s8;s8;s10;s20;;s22;s21;s22;s18;s23;s24;s25;s4s13s14;s12s19;s5s26s31;s6s16;s15;s16;s30;s31;s27;s10s28;s9s33;s17s33;s27s29;s19;s20;s21;s22;s23;s24;s25;s26;s38;s18s29;s28s32;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-6.0259,-1.751,0;-5.1676,-4.2826,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-6.0452,-4.7792,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-8.6467,-3.2544,0;-.8702,.5038,0;-5.3077,-7.6338,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-7.7764,-2.7522,0;-5.6621,-8.5745,0;-6.6493,-8.7343,0;-12.9874,-3.1755,0;-12.647,-2.2352,0;-7.2857,-7.9629,0;-12.3477,-3.9441,0;-7.7865,-4.7675,0;-11.6569,-2.0617,0;-6.9314,-7.0222,0;-11.3576,-3.7707,0;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-6.9114,-4.2723,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-3.4698,-2.3742,0;-7.7747,-3.7576,0;-10.7923,-1.5593,0;-5.9406,-6.8529,0;-1.7445,.0029,0;-1.76,-2.013,0;-11.0071,-2.8286,0;-8.8979,-1.4088,0;-5.685,-10.3244,0;-8.1737,-9.5937,0;-14.1151,-4.5137,0;-14.3707,-1.9326,0;-8.1466,-7.4541,0;-11.7526,-5.5899,0;-8.9198,-6.101,0;-9.9276,-1.0569,0;-10.3736,-3.9494,0;-6.9241,-6.0223,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;.4887,-.9194,0;.1661,-1.4749,0;-5.456,-.869,0;-4.8135,-.8776,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-1.1906,.8877,0;-.5481,.8862,0;-4.878,-7.8895,0;-4.9806,-7.2557,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-8.8252,-4.731,0;-7.4532,-2.3707,0;-5.1708,-8.6673,0;-6.484,-9.2062,0;-13.4204,-2.9254,0;-12.6469,-1.7352,0;-7.6106,-8.3429,0;-12.7815,-4.1928,0;-7.468,-5.1529,0;-11.8283,-1.592,0;-7.4229,-6.9309,0;-11.3591,-4.2707,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-11.0435,-1.127,0;-10.541,-1.9916,0;-8.7257,-.9394,0;-5.2554,-10.58,0;-8.1788,-10.0937,0;-14.6073,-4.4258,0;-14.542,-1.4629,0;-8.5821,-7.6996,0;-12.0748,-5.9722,0;-9.4116,-6.0111,0;-9.929,-.5569,0;
DuplicatesChEBI191621_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191621_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191621_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191621_s0.sdf