CompChem-Database: details for selected entry

ChEBI189912 (104028)

FormulaC39H62O14
MW754.91
InChIKeyYEKZYRCPUZIPAI-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms115
Number_Heavy_Atoms53
Number_Rings8
Number_Bonds122
Rotat_Bonds13
Unbranched_Chain2
Chiral_Centers22
ONatoms14
HB_Donor7
HB_Acceptor8
OpenEye_HB_Donors7
OpenEye_HB_Acceptors14
Lipinski_HB_Donors7
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP1.67
logP0.6212
PSA214.06
MR187.036
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-636.997
PM7_Total_Energy_ev-9762.7578
PM7_Electronic_Energy_ev-114518.92404
PM7_Dipole_Debye2.69159
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.702
PM7_LUMO_Energy_ev0.843
PM7_COSMO_Area_square_ang689.26
PM7_COSMO_Volue_cubic_ang903.64
PM7_Electron_Affinity_ev-0.843
PM7_Ionization_Energy_ev9.702
PM7_Energy_Gap_ev10.545
PM7_Global_Hardness_ev5.2725
PM7_Global_Softness_ev0.1896633475580844
PM7_Chemical_Potential_ev-4.4295
PM7_Electronigativity_ev4.4295
PM7_Back_Donation_Energy_ev-1.318125
PM7_Electrophilicity_ev1.8606420341394025
OPENEYE_Name(1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{S})-16-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-10-one
SMILESC1(=O)CC2C(CCC3C2(CCC(C3)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)C)C6C1(C7C(C8(CCC(CO8)C)OC7C6)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[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](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3
InChI_3D1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-,39-/m1/s1
AuxInfo1/0/N:34,35,37,36,3,4,5,6,7,8,10,9,2,38,39,11,17,18,13,20,14,12,15,19,27,28,1,16,23,21,22,25,26,24,30,29,32,31,33,50,51,40,47,45,46,48,49,41,52,43,44,53,42/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s6;s5;;;;s2;s3s10;s4s12;s9s14;;s5s11;s16;s9s16;s6s10;;;s21;s22;s21;s22;s23;s24;s25;s26;s1s15s16;s7s12s13;s8s18;s17;s18;s31;s32;s27;s28;d1;s11s33;s19s33;s27s29;s28s30;s21;s22;s23;s25;s26;s38;s39;s20s30;s24s29;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s45;s46;s47;s48;s49;s50;s51;/rC:-5.1399,-1.2564,0;-6.0259,-1.751,0;-6.0452,-4.7792,0;-5.1676,-4.2826,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.0335,-2.761,0;-6.9114,-4.2723,0;-5.1627,-3.278,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-13.1407,-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;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-1.7408,-1,0;.602,1.6432,0;-3.5491,-.1556,0;-5.7739,-.8799,0;-6.0412,-3.7662,0;-14.6279,-8.7983,0;-11.9436,-5.1965,0;-5.1265,-.2565,0;-1.7445,.0029,0;-1.76,-2.013,0;-13.1501,-9.9258,0;-10.4724,-6.3326,0;-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;-14.9781,-7.8616,0;-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;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;.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;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.4654,-2.5091,0;-7.3426,-4.0192,0;-5.1569,-2.778,0;-4.2399,-3.2821,0;-2.8029,-1.4869,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-13.4599,-12.321,0;-10.7962,-8.726,0;-14.5034,-11.3587,0;-11.8341,-7.7576,0;-12.1032,-11.9039,0;-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;-3.8074,-.5837,0;-3.2907,.2725,0;-3.9772,.1027,0;-6.0292,-1.3098,0;-5.5185,-.45,0;-6.2038,-.6246,0;-5.7897,-3.3341,0;-6.2927,-4.1983,0;-5.6091,-4.0177,0;-15.0963,-8.9734,0;-14.1596,-8.6233,0;-12.413,-5.3688,0;-11.4742,-5.0242,0;-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;-15.4712,-7.7791,0;-12.7809,-4.1723,0;
DuplicatesChEBI189912
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189912.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189912.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189912.sdf