CHEMBL5199825 (2542823) |
Formula | C26H38O2 |
MW | 382.58 |
InChIKey | GDXUQYDXNZHGDB-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 66 |
Number_Heavy_Atoms | 28 |
Number_Rings | 4 |
Number_Bonds | 69 |
Rotat_Bonds | 3 |
Unbranched_Chain | 3 |
Chiral_Centers | 4 |
ONatoms | 2 |
HB_Donor | 0 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 7.07 |
logP | 6.9678 |
PSA | 18.46 |
MR | 118.813 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -100.22282 |
PM7_Total_Energy_ev | -4297.85635 |
PM7_Electronic_Energy_ev | -40707.3705 |
PM7_Dipole_Debye | 0.68972 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.123 |
PM7_LUMO_Energy_ev | 0.327 |
PM7_COSMO_Area_square_ang | 417.72 |
PM7_COSMO_Volue_cubic_ang | 506.93 |
PM7_Electron_Affinity_ev | -0.327 |
PM7_Ionization_Energy_ev | 8.123 |
PM7_Energy_Gap_ev | 8.45 |
PM7_Global_Hardness_ev | 4.225 |
PM7_Global_Softness_ev | 0.23668639053254437 |
PM7_Chemical_Potential_ev | -3.898 |
PM7_Electronigativity_ev | 3.898 |
PM7_Back_Donation_Energy_ev | -1.05625 |
PM7_Electrophilicity_ev | 1.7981543195266272 |
OPENEYE_Name | (4~{a}~{S},6~{a}~{R},12~{a}~{R},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-10-(3-methylbut-2-enoxy)-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthene |
SMILES | c1cc(cc2c1OC3(CCC4C(C3C2)(CCCC4(C)C)C)C)OCC=C(C)C |
Canonical_SMILES | CC(=CCOc1ccc2c(c1)C[C@H]1[C@@](O2)(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C |
InChI | 1/C26H38O2/c1-18(2)11-15-27-20-8-9-21-19(16-20)17-23-25(5)13-7-12-24(3,4)22(25)10-14-26(23,6)28-21/h8-9,11,16,22-23H,7,10,12-15,17H2,1-6H3 |
InChI_3D | 1S/C26H38O2/c1-18(2)11-15-27-20-8-9-21-19(16-20)17-23-25(5)13-7-12-24(3,4)22(25)10-14-26(23,6)28-21/h8-9,11,16,22-23H,7,10,12-15,17H2,1-6H3/t22-,23+,25-,26+/m0/s1 |
AuxInfo | 1/0/N:20,21,23,24,22,25,10,2,1,11,7,13,12,14,26,3,9,8,4,6,5,16,15,18,17,19,28,27/E:(1,2)(3,4)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;s4;;;s10;s10;s11;s9;s11;s12s15s16;s13s16;s14s15;s8;s8;s17;s18;s18;s19;s7;s5s19;s6s26;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:-5.2449,-2.9996,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-6.1156,-1.4914,0;-6.989,1.006,0;-7.8565,1.5035,0;-3.5031,-.9878,0;-.874,.5136,0;-.8964,-2.5132,0;-1.7588,.0143,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-7.8595,2.5035,0;-8.7211,1.0009,0;-.893,-.5015,0;.9758,-.849,0;.5737,-2.6628,0;-3.4992,-2.0011,0;-6.9861,.006,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;-5.2449,-.4818,0;-6.5568,1.2573,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.1919,.8995,0;-.5494,.8939,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.2516,-.07,0;-1.9263,.4854,0;.175,.4684,0;.4916,-.0915,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.3228,-1.757,0;-7.3595,2.5049,0;-8.3595,2.502,0;-7.861,3.0035,0;-8.9724,1.4332,0;-8.4698,.5686,0;-9.1533,.7496,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.0579,-1.3422,0;1.469,-.7668,0;.8937,-.3558,0;1.045,-2.4958,0;.1024,-2.8297,0;.7407,-3.1341,0;-3.7512,-2.4329,0;-3.2472,-1.5692,0;-3.931,-1.7491,0;-7.4861,.0045,0;-6.4861,.0075,0; |
Duplicates | CHEMBL5199825 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199825.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199825.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199825.sdf |