CHEMBL100291 (312) |
Formula | C27H32O6S |
MW | 484.61 |
InChIKey | XWYDNBSCGFPSAZ-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 66 |
Number_Heavy_Atoms | 34 |
Number_Rings | 4 |
Number_Bonds | 69 |
Rotat_Bonds | 9 |
Unbranched_Chain | 4 |
Chiral_Centers | 4 |
ONatoms | 6 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.23 |
logP | 3.9997 |
PSA | 121.52 |
MR | 131.638 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -186.1377 |
PM7_Total_Energy_ev | -5695.22815 |
PM7_Electronic_Energy_ev | -58499.63252 |
PM7_Dipole_Debye | 3.84261 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.568 |
PM7_LUMO_Energy_ev | -0.484 |
PM7_COSMO_Area_square_ang | 420.7 |
PM7_COSMO_Volue_cubic_ang | 580.58 |
PM7_Electron_Affinity_ev | 0.484 |
PM7_Ionization_Energy_ev | 8.568 |
PM7_Energy_Gap_ev | 8.084 |
PM7_Global_Hardness_ev | 4.042 |
PM7_Global_Softness_ev | 0.24740227610094012 |
PM7_Chemical_Potential_ev | -4.526 |
PM7_Electronigativity_ev | 4.526 |
PM7_Back_Donation_Energy_ev | -1.0105 |
PM7_Electrophilicity_ev | 2.533977733795151 |
OPENEYE_Name | (1~{S},2~{S},9~{R},10~{R})-1,2-dihydroxy-9-(2-hydroxyethoxy)-4-methoxy-12,15,15-trimethyl-10-phenylsulfanyl-tricyclo[9.3.1.0^{3,8}]pentadeca-3(8),4,6,11-tetraen-13-one |
SMILES | c1ccc(cc1)SC2C3=C(C(=O)CC(C3(C)C)(C(c4c(cccc4OC)C2OCCO)O)O)C |
Canonical_SMILES | OCCO[C@H]1[C@H](Sc2ccccc2)C2=C(C)C(=O)C[C@](C2(C)C)([C@H](c2c1cccc2OC)O)O |
InChI | 1/C27H32O6S/c1-16-19(29)15-27(31)25(30)21-18(11-8-12-20(21)32-4)23(33-14-13-28)24(22(16)26(27,2)3)34-17-9-6-5-7-10-17/h5-12,23-25,28,30-31H,13-15H2,1-4H3 |
InChI_3D | 1S/C27H32O6S/c1-16-19(29)15-27(31)25(30)21-18(11-8-12-20(21)32-4)23(33-14-13-28)24(22(16)26(27,2)3)34-17-9-6-5-7-10-17/h5-12,23-25,28,30-31H,13-15H2,1-4H3/t23-,24-,25+,27-/m1/s1 |
AuxInfo | 1/0/N:22,23,24,25,1,2,3,4,7,8,5,6,26,27,16,13,12,9,15,11,10,14,17,19,18,20,21,31,28,29,30,32,33,34/E:(2,3)(6,7)(9,10)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;s5;d9;d6s10;d7s8;;d13;s13;s15;s9;s10;s14s17;s14;s16s18s20;s13;s20;s20;;;s26;d15;s18;s21;s26;s11s25;s17s27;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;s30;s31;/rC:-6.7472,2.1762,0;-6.0954,1.4178,0;-6.4218,3.1218,0;;-.6716,.8195,0;-.3711,-.9901,0;-5.1082,1.6069,0;-5.4346,3.3109,0;-1.7109,.6414,0;-2.082,-.3487,0;-1.4139,-1.1607,0;-4.7727,2.5545,0;-5.0927,1.5358,0;-4.0305,1.5378,0;-5.624,.6197,0;-5.0927,-.2907,0;-2.1482,1.6119,0;-3.0456,-.7883,0;-3.1366,1.9861,0;-3.5101,.6197,0;-4.0342,-.2911,0;-5.5927,2.4018,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.3962,-3.5715,0;-1.7732,5.3431,0;-1.8732,4.3481,0;-6.624,.6183,0;-2.4375,-1.5822,0;-4.4386,-1.9937,0;-1.6732,6.3381,0;-2.0305,-2.7985,0;-1.9732,3.3531,0;-3.7906,2.7426,0;-7.2383,2.0822,0;-6.2602,.9457,0;-6.7494,3.4996,0;.4933,.0816,0;-.4967,1.2879,0;-.0539,-1.3766,0;-4.7823,1.2277,0;-5.2719,3.7837,0;-5.0052,-.783,0;-5.562,-.4631,0;-1.6547,1.6923,0;-3.3645,-1.1734,0;-2.8502,2.3959,0;-6.0257,2.1519,0;-5.1596,2.6518,0;-5.8427,2.8349,0;-2.4214,.8742,0;-3.0605,1.6434,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-1.0097,-3.2544,0;-1.7827,-3.8887,0;-1.079,-3.9581,0;-1.2757,5.2931,0;-2.2707,5.3931,0;-2.3707,4.3981,0;-1.3757,4.2981,0;-2.6293,-2.044,0;-4.0751,-2.337,0;-1.2174,6.5435,0; |
Duplicates | CHEMBL100291 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100291.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100291.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100291.sdf |