CompChem-Database: details for selected entry

ChEBI6543_s0 (2889)

FormulaC17H18O5
MW302.33
InChIKeyITRZCICEVGLQFO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms40
Number_Heavy_Atoms22
Number_Rings3
Number_Bonds42
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers1
ONatoms5
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors0
Lipinski_HB_Donors2
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.25
logP2.8337
PSA68.15
MR82.11
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-163.63629
PM7_Total_Energy_ev-3806.94218
PM7_Electronic_Energy_ev-26732.61633
PM7_Dipole_Debye3.35557
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.601
PM7_LUMO_Energy_ev-0.158
PM7_COSMO_Area_square_ang318.64
PM7_COSMO_Volue_cubic_ang351.88
PM7_Electron_Affinity_ev0.158
PM7_Ionization_Energy_ev8.601
PM7_Energy_Gap_ev8.443
PM7_Global_Hardness_ev4.2215
PM7_Global_Softness_ev0.23688262465948123
PM7_Chemical_Potential_ev-4.3795
PM7_Electronigativity_ev4.3795
PM7_Back_Donation_Energy_ev-1.055375
PM7_Electrophilicity_ev2.2717067689209998
OPENEYE_Name4-[(3~{S})-5,7-dimethoxychroman-3-yl]benzene-1,3-diol
SMILESc1cc(cc(c1C2Cc3c(cc(cc3OC)OC)OC2)O)O
Canonical_SMILESCOc1cc(OC)c2c(c1)OC[C@@H](C2)c1ccc(cc1O)O
InChI1/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_3D1S/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
AuxInfo1/0/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;
DuplicatesChEBI6543_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