ChEBI195313 (108447) |
Formula | C24H30O3 |
MW | 366.5 |
InChIKey | GTNNUVWDKFRIPY-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 57 |
Number_Heavy_Atoms | 27 |
Number_Rings | 2 |
Number_Bonds | 58 |
Rotat_Bonds | 10 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 3 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.69 |
logP | 5.606 |
PSA | 60.69 |
MR | 114.211 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -112.92793 |
PM7_Total_Energy_ev | -4239.09886 |
PM7_Electronic_Energy_ev | -36560.05633 |
PM7_Dipole_Debye | 0.29039 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.721 |
PM7_LUMO_Energy_ev | 0.082 |
PM7_COSMO_Area_square_ang | 400.57 |
PM7_COSMO_Volue_cubic_ang | 490.89 |
PM7_Electron_Affinity_ev | -0.082 |
PM7_Ionization_Energy_ev | 8.721 |
PM7_Energy_Gap_ev | 8.803 |
PM7_Global_Hardness_ev | 4.4015 |
PM7_Global_Softness_ev | 0.22719527433829376 |
PM7_Chemical_Potential_ev | -4.3195 |
PM7_Electronigativity_ev | 4.3195 |
PM7_Back_Donation_Energy_ev | -1.100375 |
PM7_Electrophilicity_ev | 2.1195138305123256 |
OPENEYE_Name | 5-[2-(4-hydroxyphenyl)ethyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol |
SMILES | c1cc(ccc1CCc2cc(c(c(c2CC=C(C)C)O)CC=C(C)C)O)O |
Canonical_SMILES | CC(=CCc1c(CCc2ccc(cc2)O)cc(c(c1O)CC=C(C)C)O)C |
InChI | 1/C24H30O3/c1-16(2)5-13-21-19(10-7-18-8-11-20(25)12-9-18)15-23(26)22(24(21)27)14-6-17(3)4/h5-6,8-9,11-12,15,25-27H,7,10,13-14H2,1-4H3 |
InChI_3D | 1S/C24H30O3/c1-16(2)5-13-21-19(10-7-18-8-11-20(25)12-9-18)15-23(26)22(24(21)27)14-6-17(3)4/h5-6,8-9,11-12,15,25-27H,7,10,13-14H2,1-4H3 |
AuxInfo | 1/0/N:17,18,19,20,13,14,23,1,2,24,3,4,21,22,5,15,16,6,7,10,8,9,11,12,25,26,27/E:(1,2)(3,4)(8,9)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s7;;s3d4;s5d9;d8s9;;;d13;d14;s15;s15;s16;s16;s8s13;s9s14;s6;s7s23;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-3.5013,0;;0,-3,0;.8698,-3.5039,0;.0001,-5.0052,0;0,2.0104,0;-.8697,-4.5013,0;.8743,-4.509,0;2.6003,-2.5013,0;-.0087,-7.0051,0;3.4671,-3,0;-.8769,-7.5013,0;4.3324,-2.4987,0;3.4686,-4,0;-.8813,-8.5013,0;-1.7407,-6.9975,0;1.7351,-3.0026,0;-.0043,-6.0051,0;0,-1,0;0,-2,0;0,3.0104,0;-1.7372,-4.9988,0;1.7396,-5.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-3.2506,0;2.5996,-2.0013,0;.4232,-7.257,0;4.0817,-2.066,0;4.583,-2.9313,0;4.765,-2.248,0;3.9686,-3.9992,0;2.9686,-4.0007,0;3.4694,-4.5,0;-.3813,-8.5035,0;-1.3813,-8.4991,0;-.8835,-9.0013,0;-1.9926,-7.4294,0;-1.4888,-6.5656,0;-2.1726,-6.7456,0;1.4844,-2.5699,0;1.9857,-3.4352,0;.4957,-6.0073,0;-.5043,-6.0029,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;-1.7386,-5.4988,0;2.1729,-4.7609,0; |
Duplicates | ChEBI195313 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195313.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195313.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195313.sdf |