CompChem-Database: details for selected entry

ChEBI192849 (106362)

FormulaC39H62O14
MW754.91
InChIKeyAQYRNJPPAIKAIO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms115
Number_Heavy_Atoms53
Number_Rings8
Number_Bonds122
Rotat_Bonds14
Unbranched_Chain2
Chiral_Centers22
ONatoms14
HB_Donor8
HB_Acceptor8
OpenEye_HB_Donors8
OpenEye_HB_Acceptors14
Lipinski_HB_Donors8
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP2.03
logP0.3331
PSA217.22
MR187.523
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-622.58175
PM7_Total_Energy_ev-9761.90216
PM7_Electronic_Energy_ev-121322.25573
PM7_Dipole_Debye2.49689
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.782
PM7_LUMO_Energy_ev0.819
PM7_COSMO_Area_square_ang657.66
PM7_COSMO_Volue_cubic_ang899.19
PM7_Electron_Affinity_ev-0.819
PM7_Ionization_Energy_ev9.782
PM7_Energy_Gap_ev10.601
PM7_Global_Hardness_ev5.3005
PM7_Global_Softness_ev0.18866144703329873
PM7_Chemical_Potential_ev-4.4815
PM7_Electronigativity_ev4.4815
PM7_Back_Donation_Energy_ev-1.325125
PM7_Electrophilicity_ev1.8945233704367512
OPENEYE_Name(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1~{R},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},15~{S},16~{R},18~{R})-15-hydroxy-7,9,13-trimethyl-5'-methylene-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1(=C)CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)OC1
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CCC(=C)CO2)C)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/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h18-36,40-47H,1,5-16H2,2-4H3
InChI_3D1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h18-36,40-47H,1,5-16H2,2-4H3/t18-,19+,20+,21-,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
AuxInfo1/0/N:2,35,36,37,6,7,3,8,9,5,11,10,12,38,39,4,1,18,13,14,15,16,21,20,19,28,29,17,24,25,22,23,26,27,30,31,32,33,34,50,51,44,47,48,45,46,49,40,52,42,43,53,41/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;;s6;;s8;;;;s6s11;s7;s8s14;s10s14;;s17;s10s17;s11;s12s20;;;s22;s23;s22;s23;s24;s25;s26;s27;s9s16s17;s12s13s15;s5s18;s18;s32;s33;s28;s29;s4s34;s19s34;s28s30;s29s31;s21;s22;s23;s24;s25;s26;s38;s39;s20s31;s27s30;s2;s2;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;s31;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s44;s45;s46;s47;s48;s49;s50;s51;/rC:;.8673,.4978,0;-.004,-1.0047,0;-.8702,.5038,0;-.8706,-1.5038,0;-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-5.1399,-1.2564,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-7.7764,-2.7522,0;-6.9114,-4.2723,0;-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;-8.6467,-3.2544,0;-13.3249,-4.3534,0;-9.9223,-8.5473,0;-13.979,-5.1098,0;-8.9396,-8.7327,0;-12.3416,-4.536,0;-10.2586,-7.6055,0;-13.6466,-6.0585,0;-8.2866,-7.9685,0;-12.0092,-5.4847,0;-9.6055,-6.8413,0;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-1.7408,-1,0;-3.5491,-.1556,0;-3.4698,-2.3742,0;-7.7747,-3.7576,0;-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;-9.6321,-3.4246,0;-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;.8686,.9978,0;1.2997,.2466,0;.4887,-.9194,0;.1661,-1.4749,0;-1.1906,.8877,0;-.5481,.8862,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-5.456,-.869,0;-4.8135,-.8776,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-6.4769,-4.0248,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-8.8168,-2.7842,0;-13.7546,-4.0978,0;-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;-10.0368,-6.5883,0;-3.8074,-.5837,0;-3.2907,.2725,0;-3.9772,.1027,0;-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;-14.1744,-7.8003,0;-13.1745,-7.8162,0;-6.5154,-7.5495,0;-7.0042,-6.677,0;-9.9522,-3.0405,0;-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;
DuplicatesChEBI192849
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192849.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192849.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192849.sdf