CompChem-Database: details for selected entry

CHEMBL100460 (481)

FormulaC21H28O4
MW344.45
InChIKeyLRXBLKKDUMOEFS-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms53
Number_Heavy_Atoms25
Number_Rings2
Number_Bonds54
Rotat_Bonds9
Unbranched_Chain2
Chiral_Centers2
ONatoms4
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors0
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP4.62
logP4.4754
PSA47.92
MR101.429
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-137.47676
PM7_Total_Energy_ev-4137.74141
PM7_Electronic_Energy_ev-34174.48581
PM7_Dipole_Debye3.06215
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.247
PM7_LUMO_Energy_ev0.112
PM7_COSMO_Area_square_ang375.89
PM7_COSMO_Volue_cubic_ang445.67
PM7_Electron_Affinity_ev-0.112
PM7_Ionization_Energy_ev8.247
PM7_Energy_Gap_ev8.359
PM7_Global_Hardness_ev4.1795
PM7_Global_Softness_ev0.23926306974518483
PM7_Chemical_Potential_ev-4.0675
PM7_Electronigativity_ev4.0675
PM7_Back_Donation_Energy_ev-1.044875
PM7_Electrophilicity_ev1.979250657973442
OPENEYE_Name5-[(2~{S},3~{R})-4-(3,4-dimethoxyphenyl)-2,3-dimethyl-butyl]-2-methoxy-phenol
SMILESc1cc(c(cc1CC(C)C(C)Cc2ccc(c(c2)OC)OC)O)OC
Canonical_SMILESCOc1ccc(cc1O)C[C@@H]([C@@H](Cc1ccc(c(c1)OC)OC)C)C
InChI1/C21H28O4/c1-14(10-16-6-8-19(23-3)18(22)12-16)15(2)11-17-7-9-20(24-4)21(13-17)25-5/h6-9,12-15,22H,10-11H2,1-5H3
InChI_3D1S/C21H28O4/c1-14(10-16-6-8-19(23-3)18(22)12-16)15(2)11-17-7-9-20(24-4)21(13-17)25-5/h6-9,12-15,22H,10-11H2,1-5H3/t14-,15+/m0/s1
AuxInfo1/0/N:13,14,15,16,17,1,2,3,4,18,19,5,6,20,21,7,8,11,9,10,12,22,23,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;s7;s8;s13s18;s14s19s20;s11;s9s15;s10s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;6.0615,-1.5113,0;-.8675,.4975,0;6.929,-2.0088,0;.8675,1.5027,0;5.194,-3.014,0;.8675,.4975,0;5.194,-2.0088,0;-.8675,1.5027,0;6.929,-3.014,0;0,2.0104,0;6.0615,-3.5217,0;2.0968,-1.3703,0;3.9647,-.141,0;-2.3886,3.3732,0;8.661,-3.0089,0;6.9275,-5.0217,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;0,3.0104,0;-2.3856,2.3732,0;7.7965,-3.5114,0;6.0615,-4.5217,0;0,-.5,0;6.0615,-1.0113,0;-1.3001,.2469,0;7.3616,-1.7581,0;1.3012,1.7514,0;4.7602,-3.2627,0;2.5295,-1.6209,0;1.8462,-1.803,0;1.6642,-1.1197,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;8.4098,-2.5766,0;8.9123,-3.4411,0;9.0933,-2.7576,0;7.1775,-4.5887,0;6.6775,-5.4547,0;7.3605,-5.2717,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;3.2128,-1.4389,0;.433,3.2604,0;
DuplicatesCHEMBL100460
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100460.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100460.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100460.sdf