CompChem-Database: details for selected entry

ChEBI193251_s0 (106617)

FormulaC39H64O14
MW756.93
InChIKeyGBRQGKIXYHHYOW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms117
Number_Heavy_Atoms53
Number_Rings8
Number_Bonds124
Rotat_Bonds13
Unbranched_Chain2
Chiral_Centers23
ONatoms14
HB_Donor8
HB_Acceptor8
OpenEye_HB_Donors8
OpenEye_HB_Acceptors14
Lipinski_HB_Donors8
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP1.8
logP0.5555
PSA217.22
MR188.035
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-624.66417
PM7_Total_Energy_ev-9788.74676
PM7_Electronic_Energy_ev-117841.92216
PM7_Dipole_Debye7.26159
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.585
PM7_LUMO_Energy_ev0.612
PM7_COSMO_Area_square_ang680.44
PM7_COSMO_Volue_cubic_ang908.71
PM7_Electron_Affinity_ev-0.612
PM7_Ionization_Energy_ev9.585
PM7_Energy_Gap_ev10.197
PM7_Global_Hardness_ev5.0985
PM7_Global_Softness_ev0.19613611846621556
PM7_Chemical_Potential_ev-4.4865
PM7_Electronigativity_ev4.4865
PM7_Back_Donation_Energy_ev-1.274625
PM7_Electrophilicity_ev1.973980803177405
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{R},4~{R},5~{S},6~{S})-6-[(1~{S},2~{S},4~{S},5'~{S},6~{S},7~{R},8~{S},9~{S},12~{R},13~{S},16~{R},18~{S},19~{S})-18,19-dihydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1CC2(C(CC3C2C(C4(O3)CCC(CO4)C)C)C5C1C6(CCC(CC6(C(C5)O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@](C2)(O)[C@@H](O)C[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)C)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI1/C39H64O14/c1-17-6-11-39(48-16-17)18(2)27-24(53-39)13-23-21-12-26(41)38(47)14-20(7-10-37(38,5)22(21)8-9-36(23,27)4)50-35-32(46)30(44)33(25(15-40)51-35)52-34-31(45)29(43)28(42)19(3)49-34/h17-35,40-47H,6-16H2,1-5H3
InChI_3D1S/C39H64O14/c1-17-6-11-39(48-16-17)18(2)27-24(53-39)13-23-21-12-26(41)38(47)14-20(7-10-37(38,5)22(21)8-9-36(23,27)4)50-35-32(46)30(44)33(25(15-40)51-35)52-34-31(45)29(43)28(42)19(3)49-34/h17-35,40-47H,6-16H2,1-5H3/t17-,18+,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:34,35,36,38,37,2,3,1,4,5,6,8,7,9,39,10,15,16,26,18,13,11,12,17,27,19,14,22,20,21,24,25,23,28,29,31,30,32,33,51,44,47,45,46,48,49,50,40,42,52,43,53,41/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s2;;;;;s1;s7;s8s11s12;;s2s10;s14;s7s14;s3s9;s8;;;s20;s21;s20;s21;s22;s23;s24;s25;s5s11;s4s12s14;s9s19s30;s6s16;s15;s16;s26;s30;s31;s27;s10s33;s17s33;s26s28;s27s29;s19;s20;s21;s22;s24;s25;s32;s39;s18s29;s23s28;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;s38;s39;s39;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-5.1627,-3.278,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-6.0452,-4.7792,0;-13.1407,-11.9362,0;-10.4748,-8.343,0;-14.0105,-11.4427,0;-11.3417,-7.8445,0;-12.2755,-11.4346,0;-9.6067,-7.8465,0;-14.0152,-10.4376,0;-11.3405,-6.8393,0;-12.2802,-10.4294,0;-9.6055,-6.8413,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-6.9114,-4.2723,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-14.6279,-8.7983,0;-7.7747,-3.7576,0;-5.1422,-2.2612,0;-11.9436,-5.1965,0;-1.7445,.0029,0;-1.76,-2.013,0;-13.1501,-9.9258,0;-10.4724,-6.3326,0;-4.9307,-6.1284,0;-12.0108,-13.2725,0;-9.3527,-9.686,0;-14.5981,-13.0911,0;-10.5532,-11.1243,0;-7.8826,-7.5463,0;-6.9241,-6.0223,0;-12.2882,-4.2578,0;-9.2587,-5.9034,0;-11.9389,-9.4894,0;-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;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.0368,-3.261,0;-4.2399,-3.2821,0;-5.5978,-3.5243,0;-2.8029,-1.4869,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-6.3692,-5.16,0;-13.4599,-12.321,0;-10.7962,-8.726,0;-14.5034,-11.3587,0;-11.8341,-7.7576,0;-12.1032,-11.904,0;-9.4371,-8.3169,0;-14.507,-10.5277,0;-11.8328,-6.9265,0;-11.7876,-10.5149,0;-9.1134,-6.9297,0;.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;-15.0963,-8.9734,0;-14.1596,-8.6233,0;-14.803,-8.33,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-4.8984,-2.6977,0;-5.3861,-1.8247,0;-5.5787,-2.505,0;-12.413,-5.3688,0;-11.4742,-5.0242,0;-5.1054,-6.5969,0;-12.18,-13.743,0;-9.5248,-10.1555,0;-15.0899,-13.1812,0;-10.2304,-11.5061,0;-7.562,-7.93,0;-6.4929,-6.2754,0;-12.7809,-4.1723,0;
DuplicatesChEBI193251_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193251_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193251_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193251_s0.sdf