ChEBI2328 (554) |
Formula | C21H26O5 |
MW | 358.43 |
InChIKey | SLMFJWTXIZCNBN-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 26 |
Number_Rings | 3 |
Number_Bonds | 54 |
Rotat_Bonds | 6 |
Unbranched_Chain | 3 |
Chiral_Centers | 3 |
ONatoms | 5 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.76 |
logP | 3.9895 |
PSA | 53.99 |
MR | 99.308 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -146.84607 |
PM7_Total_Energy_ev | -4405.05505 |
PM7_Electronic_Energy_ev | -36556.89152 |
PM7_Dipole_Debye | 4.15592 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.458 |
PM7_LUMO_Energy_ev | -0.735 |
PM7_COSMO_Area_square_ang | 374 |
PM7_COSMO_Volue_cubic_ang | 446.97 |
PM7_Electron_Affinity_ev | 0.735 |
PM7_Ionization_Energy_ev | 8.458 |
PM7_Energy_Gap_ev | 7.723 |
PM7_Global_Hardness_ev | 3.8615 |
PM7_Global_Softness_ev | 0.25896672277612326 |
PM7_Chemical_Potential_ev | -4.5965 |
PM7_Electronigativity_ev | 4.5965 |
PM7_Back_Donation_Energy_ev | -0.965375 |
PM7_Electrophilicity_ev | 2.7357001489058654 |
OPENEYE_Name | (2~{S},3~{R},3~{a}~{S})-2-(3,4-dimethoxyphenyl)-3~{a}-methoxy-3-methyl-5-propyl-2,3-dihydrobenzofuran-6-one |
SMILES | c1cc(c(cc1C2C(C3(C=C(C(=O)C=C3O2)CCC)OC)C)OC)OC |
Canonical_SMILES | CCCC1=C[C@@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC |
InChI | 1/C21H26O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h8-13,20H,6-7H2,1-5H3 |
InChI_3D | 1S/C21H26O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h8-13,20H,6-7H2,1-5H3/t13-,20+,21+/m1/s1 |
AuxInfo | 1/0/N:16,15,17,18,19,21,20,1,2,3,7,8,13,4,9,11,5,6,10,12,14,22,24,25,26,23/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;d7;s7s9;s4;s12;s8s10s13;s13;;;;;s9;s16s20;d11;s10s12;s5s17;s6s18;s14s19;s1;s2;s3;s7;s8;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:4.9804,.8639,0;5.7265,1.5299,0;3.8212,2.155,0;4.0289,1.1715,0;5.5188,2.5134,0;4.5652,2.831,0;.868,1.5138,0;.868,-.4978,0;;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;4.2093,-1.1876,0;.1372,-2.2319,0;7.7741,3.3656,0;5.1026,4.4775,0;2.018,-2.7367,0;-.8653,-.5013,0;-.3641,-1.3666,0;-.8675,1.5032,0;2.6938,1.3169,0;6.8244,3.6788,0;4.3586,3.8094,0;1.9154,-1.742,0;5.0837,.3747,0;6.2016,1.374,0;3.3455,2.3088,0;.868,2.0138,0;.8677,-.9978,0;3.6574,.1677,0;2.4904,-.7693,0;4.4593,-.7546,0;4.6423,-1.4376,0;3.9593,-1.6206,0;.5699,-1.9812,0;-.2955,-2.4825,0;.3878,-2.6645,0;7.6175,2.8908,0;7.9306,3.8405,0;8.2489,3.2091,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;2.5153,-2.6854,0;1.5206,-2.788,0;2.0692,-3.2341,0;-1.1159,-.0686,0;-1.298,-.7519,0;-.7967,-1.6172,0;.0686,-1.1159,0; |
Duplicates | ChEBI2328 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2328.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2328.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2328.sdf |