CompChem-Database: details for selected entry

CHEMBL5199862 (2542860)

FormulaC36H60O9
MW636.86
InChIKeyNPSOXCKRBLCHIK-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms105
Number_Heavy_Atoms45
Number_Rings4
Number_Bonds108
Rotat_Bonds17
Unbranched_Chain3
Chiral_Centers14
ONatoms9
HB_Donor5
HB_Acceptor7
OpenEye_HB_Donors5
OpenEye_HB_Acceptors8
Lipinski_HB_Donors5
Lipinski_HB_Acceptors9
Lipinski_Violations1
XLogP30
XLogP3.03
logP4.0222
PSA153.75
MR174.431
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-472.78326
PM7_Total_Energy_ev-7891.8833
PM7_Electronic_Energy_ev-98511.7497
PM7_Dipole_Debye5.74869
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.387
PM7_LUMO_Energy_ev0.848
PM7_COSMO_Area_square_ang583.08
PM7_COSMO_Volue_cubic_ang827.77
PM7_Electron_Affinity_ev-0.848
PM7_Ionization_Energy_ev9.387
PM7_Energy_Gap_ev10.235
PM7_Global_Hardness_ev5.1175
PM7_Global_Softness_ev0.19540791402051783
PM7_Chemical_Potential_ev-4.2695
PM7_Electronigativity_ev4.2695
PM7_Back_Donation_Energy_ev-1.279375
PM7_Electrophilicity_ev1.7810093063019052
OPENEYE_Name[(2~{R})-2-[(1~{R},3~{R},6~{R},7~{Z},10~{S},11~{S},12~{R},14~{R})-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.0^{3,7}]tetradec-7-enyl]-3-hydroxy-propyl] (2~{S})-2-[(2~{R},3~{R},5~{R},6~{S})-2-hydroxy-3,5-dimethyl-6-[(1~{S})-1-methyl-2-oxo-pentyl]tetrahydropyran-2-yl]propanoate
SMILESC1=C2C(CCC2(CC3C(C(CC3CO)O)C(C1)(C)O)C)C(CO)COC(=O)C(C4(C(CC(C(O4)C(C(=O)CCC)C)C)C)O)C
Canonical_SMILESCCCC(=O)[C@H]([C@H]1O[C@](O)([C@@H](C[C@H]1C)C)[C@@H](C(=O)OC[C@H]([C@H]1CC[C@]2(C1=CC[C@](C)(O)[C@H]1[C@H](C2)[C@H](CO)C[C@H]1O)C)CO)C)C
InChI1/C36H60O9/c1-8-9-29(39)22(4)32-20(2)14-21(3)36(43,45-32)23(5)33(41)44-19-25(18-38)26-10-12-34(6)16-27-24(17-37)15-30(40)31(27)35(7,42)13-11-28(26)34/h11,20-27,30-32,37-38,40,42-43H,8-10,12-19H2,1-7H3
InChI_3D1S/C36H60O9/c1-8-9-29(39)22(4)32-20(2)14-21(3)36(43,45-32)23(5)33(41)44-19-25(18-38)26-10-12-34(6)16-27-24(17-37)15-30(40)31(27)35(7,42)13-11-28(26)34/h11,20-27,30-32,37-38,40,42-43H,8-10,12-19H2,1-7H3/b28-11-/t20-,21-,22-,23-,24+,25-,26-,27-,30-,31+,32+,34-,35+,36-/m1/s1
AuxInfo1/0/N:26,22,23,27,28,24,25,31,29,6,1,7,5,9,10,8,30,32,33,14,15,34,35,16,36,11,12,2,3,17,13,18,4,19,20,21,43,44,37,40,38,41,42,45,39/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;;s6;;;;s2s6;s8;s12;s9;s9;s10s12;s10s13;s14;s2s7s8;s5s13;s15;s14;s15;s19;s20;;;;s3;s16;s26s29;;;s3s18s27;s4s21s28;s11s32s33;d3;d4;s18s21;s17;s20;s21;s30;s32;s4s33;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s40;s41;s42;s43;s44;/rC:.6218,7.5644,0;-.374,7.6555,0;-3.5748,1.0198,0;.5342,3.4905,0;1.3904,8.2042,0;-1.8766,7.0553,0;-1.9425,8.0531,0;-.9227,9.4199,0;;.4839,11.5466,0;-.9073,6.8095,0;-.1542,10.0597,0;.8417,9.9686,0;-.8675,.4975,0;.8675,.4975,0;-.3753,11.0349,0;1.236,10.8875,0;-.8675,1.5027,0;-1.0138,8.424,0;1.4814,9.2,0;.8675,1.5027,0;-1.4629,-1.1481,0;1.4629,-1.1481,0;-.0589,8.721,0;3.1235,8.595,0;-5.7957,.7598,0;-2.7659,2.1799,0;1.8182,4.0831,0;-3.9149,.0795,0;-1.1086,12.6238,0;-4.8553,.4196,0;-2.4506,5.5131,0;-.574,4.8217,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.5123,5.1674,0;-4.2191,1.7846,0;-.2344,2.8507,0;0,2.0104,0;2.2454,12.3171,0;2.0582,10.0169,0;2.5903,1.1954,0;-1.5277,13.5318,0;-3.389,5.8588,0;.3644,4.476,0;.7703,7.087,0;1.5999,7.7502,0;1.8831,8.2891,0;-2.3763,7.0747,0;-1.9482,6.5604,0;-2.0784,8.5343,0;-2.4352,7.9682,0;-1.1323,9.8739,0;-1.4155,9.335,0;.321,-.3833,0;-.321,-.3833,0;.8509,11.8861,0;.1846,11.9471,0;-.4588,6.5886,0;.1753,10.4357,0;.6091,9.526,0;-1.36,.5838,0;1.36,.5838,0;-.8487,10.874,0;1.6724,10.6434,0;-1.0404,1.9719,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;.9927,-1.3182,0;1.633,-1.6183,0;1.933,-.978,0;.0896,8.2435,0;-.2074,9.1984,0;.4185,8.8695,0;2.9507,8.1258,0;3.2964,9.0642,0;3.5927,8.4222,0;-5.6256,1.23,0;-5.9658,.2896,0;-6.2659,.9299,0;-3.2581,2.0921,0;-2.2737,2.2677,0;-2.8537,2.6721,0;1.349,4.256,0;1.9911,4.5523,0;2.2874,3.9103,0;-3.4448,-.0906,0;-4.085,-.3907,0;-.6546,12.8334,0;-1.5626,12.4143,0;-5.0254,-.0505,0;-4.6852,.8898,0;-2.6235,5.044,0;-2.2778,5.9823,0;-.7468,4.3525,0;-.4011,5.2909,0;-2.5025,.7032,0;1.9417,2.9719,0;-1.6852,4.6983,0;2.7433,12.2716,0;2.5562,9.9714,0;2.9125,1.5778,0;-1.2393,13.9402,0;-3.7733,5.539,0;
DuplicatesCHEMBL5199862
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199862.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199862.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199862.sdf