CompChem-Database: details for selected entry

ChEBI190841_s0 (104724)

FormulaC39H62O13
MW738.91
InChIKeySOSXYUIKBSZONB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms114
Number_Heavy_Atoms52
Number_Rings8
Number_Bonds121
Rotat_Bonds13
Unbranched_Chain2
Chiral_Centers21
ONatoms13
HB_Donor7
HB_Acceptor7
OpenEye_HB_Donors7
OpenEye_HB_Acceptors13
Lipinski_HB_Donors7
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP2.36
logP1.3623
PSA196.99
MR186.362
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-590.30443
PM7_Total_Energy_ev-9467.07099
PM7_Electronic_Energy_ev-115697.9698
PM7_Dipole_Debye3.62826
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.216
PM7_LUMO_Energy_ev0.781
PM7_COSMO_Area_square_ang656.62
PM7_COSMO_Volue_cubic_ang890.7
PM7_Electron_Affinity_ev-0.781
PM7_Ionization_Energy_ev9.216
PM7_Energy_Gap_ev9.997
PM7_Global_Hardness_ev4.9985
PM7_Global_Softness_ev0.20006001800540163
PM7_Chemical_Potential_ev-4.2175
PM7_Electronigativity_ev4.2175
PM7_Back_Donation_Energy_ev-1.249625
PM7_Electrophilicity_ev1.7792644043212964
OPENEYE_Name(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1~{S},2~{S},4~{R},5'~{R},6~{R},7~{S},8~{S},9~{R},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(CO6)C)C)C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@@H]4[C@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI1/C39H62O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h5,18-19,21-36,40-46H,6-17H2,1-4H3
InChI_3D1S/C39H62O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37+,38-,39-/m1/s1
AuxInfo1/0/N:34,35,36,37,1,3,6,7,5,8,9,10,4,11,38,39,12,17,18,2,20,13,14,15,19,27,28,16,23,24,21,22,25,26,29,30,31,32,33,49,50,46,47,44,45,48,40,51,42,43,52,41/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5;s6;;;s3;s5s13;s11s13;;s6s12;s16;s11s16;s4s7;;;s21;s22;s21;s22;s23;s24;s25;s26;s2s8s14;s9s15s16;s10s18;s17;s18;s31;s32;s27;s28;s12s33;s19s33;s27s29;s28s30;s21;s22;s23;s24;s25;s38;s39;s20s30;s26s29;s1;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;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s44;s45;s46;s47;s48;s49;s50;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-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;-13.3249,-4.3534,0;-9.9223,-8.5473,0;-13.979,-5.1099,0;-8.9396,-8.7327,0;-12.3416,-4.536,0;-10.2586,-7.6055,0;-13.6466,-6.0585,0;-8.2865,-7.9685,0;-12.0092,-5.4847,0;-9.6055,-6.8413,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-13.6744,-7.8083,0;-6.7598,-7.1132,0;-1.7445,.0029,0;-1.76,-2.013,0;-12.66,-6.2507,0;-8.6162,-7.019,0;-12.7082,-2.7157,0;-11.6481,-8.8373,0;-15.0851,-3.7537,0;-9.5561,-10.3705,0;-11.355,-4.3733,0;-13.6904,-8.8081,0;-5.8874,-6.6245,0;-9.2587,-5.9034,0;-11.3726,-6.2559,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-1.1906,.8877,0;-.5481,.8862,0;-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;-9.1438,-4.1727,0;-13.7546,-4.0979,0;-9.9273,-9.0473,0;-14.4152,-5.3542,0;-8.5091,-8.987,0;-12.3366,-4.0361,0;-10.6933,-7.8524,0;-14.1401,-6.1384,0;-7.9694,-8.3551,0;-11.5737,-5.239,0;-10.0367,-6.5883,0;.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;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-14.1744,-7.8003,0;-13.1745,-7.8162,0;-6.5154,-7.5495,0;-7.0042,-6.677,0;-13.0254,-2.3291,0;-11.8229,-9.3057,0;-15.5787,-3.8337,0;-9.239,-10.757,0;-11.1788,-3.9053,0;-14.1273,-9.0512,0;-5.4576,-6.8801,0;
DuplicatesChEBI190841_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190841_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190841_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190841_s0.sdf