CompChem-Database: details for selected entry

CHEMBL100284 (304)

FormulaC20H17NO3
MW319.36
InChIKeyBRMQCHMFBRFXFO-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms41
Number_Heavy_Atoms24
Number_Rings3
Number_Bonds43
Rotat_Bonds7
Unbranched_Chain2
Chiral_Centers0
ONatoms4
HB_Donor3
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors1
Lipinski_HB_Donors3
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP3.37
logP4.0139
PSA69.56
MR94.1552
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-43.00902
PM7_Total_Energy_ev-3757.09041
PM7_Electronic_Energy_ev-27242.17757
PM7_Dipole_Debye3.16697
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.726
PM7_LUMO_Energy_ev-0.774
PM7_COSMO_Area_square_ang345.46
PM7_COSMO_Volue_cubic_ang378.71
PM7_Electron_Affinity_ev0.774
PM7_Ionization_Energy_ev7.726
PM7_Energy_Gap_ev6.952
PM7_Global_Hardness_ev3.476
PM7_Global_Softness_ev0.28768699654775604
PM7_Chemical_Potential_ev-4.25
PM7_Electronigativity_ev4.25
PM7_Back_Donation_Energy_ev-0.869
PM7_Electrophilicity_ev2.5981731875719216
OPENEYE_Name[3-(benzylamino)-2,4-dihydroxy-phenyl]-phenyl-methanone
SMILESc1ccc(cc1)C(=O)c2ccc(c(c2O)NCc3ccccc3)O
Canonical_SMILESO=C(c1ccc(c(c1O)NCc1ccccc1)O)c1ccccc1
InChI1/C20H17NO3/c22-17-12-11-16(19(23)15-9-5-2-6-10-15)20(24)18(17)21-13-14-7-3-1-4-8-14/h1-12,21-22,24H,13H2
InChI_3D1S/C20H17NO3/c22-17-12-11-16(19(23)15-9-5-2-6-10-15)20(24)18(17)21-13-14-7-3-1-4-8-14/h1-12,21-22,24H,13H2
AuxInfo1/0/N:2,1,5,6,3,4,10,11,7,8,9,12,20,15,13,14,17,16,19,18,21,23,22,24/E:(3,4)(5,6)(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d6;d9;d7s8;s9;d10s11;;s12d16;d14s16;s13s14;s15;s16s20;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s23;s24;/rC:;1.7174,8.786,0;-.8675,.4975,0;.8675,.4975,0;.8498,9.2834,0;1.7262,7.786,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-.0177,8.7757,0;.8586,7.2783,0;-2.6011,4.2552,0;0,2.0104,0;-.866,4.2604,0;-.0177,7.7706,0;-1.738,5.7604,0;-2.607,5.2552,0;-.8631,5.2655,0;0,3.7604,0;-.8808,7.2655,0;-1.7439,6.7604,0;.866,4.2604,0;-3.4752,5.7514,0;.0015,5.7681,0;0,-.5,0;2.1489,9.0386,0;-1.3001,.2469,0;1.3001,.2469,0;.8476,9.7834,0;2.161,7.5392,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-.4515,9.0244,0;.863,6.7783,0;-3.0334,4.0039,0;-1.1333,7.697,0;-.6282,6.8339,0;-2.1783,7.0078,0;-3.4774,6.2514,0;.4352,5.5194,0;
DuplicatesCHEMBL100284
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100284.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100284.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100284.sdf