ChEBI6543_s0 (2889) |
Formula | C17H18O5 |
MW | 302.33 |
InChIKey | ITRZCICEVGLQFO-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 40 |
Number_Heavy_Atoms | 22 |
Number_Rings | 3 |
Number_Bonds | 42 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.25 |
logP | 2.8337 |
PSA | 68.15 |
MR | 82.11 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -163.63629 |
PM7_Total_Energy_ev | -3806.94218 |
PM7_Electronic_Energy_ev | -26732.61633 |
PM7_Dipole_Debye | 3.35557 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.601 |
PM7_LUMO_Energy_ev | -0.158 |
PM7_COSMO_Area_square_ang | 318.64 |
PM7_COSMO_Volue_cubic_ang | 351.88 |
PM7_Electron_Affinity_ev | 0.158 |
PM7_Ionization_Energy_ev | 8.601 |
PM7_Energy_Gap_ev | 8.443 |
PM7_Global_Hardness_ev | 4.2215 |
PM7_Global_Softness_ev | 0.23688262465948123 |
PM7_Chemical_Potential_ev | -4.3795 |
PM7_Electronigativity_ev | 4.3795 |
PM7_Back_Donation_Energy_ev | -1.055375 |
PM7_Electrophilicity_ev | 2.2717067689209998 |
OPENEYE_Name | 4-[(3~{S})-5,7-dimethoxychroman-3-yl]benzene-1,3-diol |
SMILES | c1cc(cc(c1C2Cc3c(cc(cc3OC)OC)OC2)O)O |
Canonical_SMILES | COc1cc(OC)c2c(c1)OC[C@@H](C2)c1ccc(cc1O)O |
InChI | 1/C17H18O5/c1-20-12-7-16(21-2)14-5-10(9-22-17(14)8-12)13-4-3-11(18)6-15(13)19/h3-4,6-8,10,18-19H,5,9H2,1-2H3 |
InChI_3D | 1S/C17H18O5/c1-20-12-7-16(21-2)14-5-10(9-22-17(14)8-12)13-4-3-11(18)6-15(13)19/h3-4,6-8,10,18-19H,5,9H2,1-2H3/t10-/m1/s1 |
AuxInfo | 1/0/N:16,17,2,1,13,4,5,3,14,15,9,10,6,7,11,12,8,19,20,21,22,18/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d3s7;s2d4;s3d5;s4d6;s5d7;s7;;s6s13s14;;;s8s14;s9;s11;s10s16;s12s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:5.5433,1.2413,0;6.5285,1.4128,0;.868,1.5138,0;6.831,-.2957,0;;5.2002,.2965,0;1.736,-.0012,0;1.7374,1.0057,0;7.1741,.6491,0;0,1.0057,0;5.8423,-.4768,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-1.732,1.0005,0;1.7329,-2.7483,0;2.6052,1.5109,0;8.1585,.8249,0;5.501,-1.4168,0;-.8675,1.5031,0;.8671,-2.2478,0;5.2222,1.6246,0;6.6992,1.8828,0;.8678,2.0138,0;7.1538,-.6776,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;8.4807,.4426,0;5.0086,-1.504,0; |
Duplicates | ChEBI6543_s0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6543_s0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6543_s0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6543_s0.sdf |