CompChem-Database: details for selected entry

CHEMBL5199640_t0 (2542623)

FormulaC15H15NO3
MW257.29
InChIKeyUXKRAHDTHMACIN-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms34
Number_Heavy_Atoms19
Number_Rings2
Number_Bonds35
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers0
ONatoms4
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors1
Lipinski_HB_Donors3
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP1.47
logP2.9312
PSA73.58
MR75.449
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-67.59665
PM7_Total_Energy_ev-3116.242
PM7_Electronic_Energy_ev-19492.34388
PM7_Dipole_Debye3.96332
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.647
PM7_LUMO_Energy_ev-0.711
PM7_COSMO_Area_square_ang294.39
PM7_COSMO_Volue_cubic_ang309.56
PM7_Electron_Affinity_ev0.711
PM7_Ionization_Energy_ev8.647
PM7_Energy_Gap_ev7.936
PM7_Global_Hardness_ev3.968
PM7_Global_Softness_ev0.25201612903225806
PM7_Chemical_Potential_ev-4.679
PM7_Electronigativity_ev4.679
PM7_Back_Donation_Energy_ev-0.992
PM7_Electrophilicity_ev2.758699722782258
OPENEYE_Name4-[(~{E})-2-(6-ethyl-5-hydroxy-2-pyridyl)vinyl]benzene-1,2-diol
SMILESc1cc(c(cc1C=Cc2ccc(c(n2)CC)O)O)O
Canonical_SMILESCCc1nc(/C=C/c2ccc(c(c2)O)O)ccc1O
InChI1/C15H15NO3/c1-2-12-13(17)8-6-11(16-12)5-3-10-4-7-14(18)15(19)9-10/h3-9,17-19H,2H2,1H3
InChI_3D1S/C15H15NO3/c1-2-12-13(17)8-6-11(16-12)5-3-10-4-7-14(18)15(19)9-10/h3-9,17-19H,2H2,1H3/b5-3+
AuxInfo1/0/N:14,15,12,1,13,4,2,3,5,6,10,11,8,7,9,16,18,17,19/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s2;s3;s5d7;s4;d8;s6;s10w12;;s11s14;d10s11;s7;s8;s9;s1;s2;s3;s4;s5;s12;s13;s14;s14;s14;s15;s15;s17;s18;s19;/rC:-4.3323,1.4937,0;-5.202,1.9874,0;;-.8675,.4975,0;-3.4715,3.0002,0;-3.467,1.995,0;-5.2064,2.9926,0;.8675,.4975,0;-4.3412,3.5041,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-1.735,2.0001,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;-6.0761,3.4862,0;1.7328,-.0038,0;-4.3456,4.5041,0;-4.3301,.9937,0;-5.6336,1.7349,0;0,-.5,0;-1.3001,.2469,0;-3.0388,3.2509,0;-2.5981,.9976,0;-1.7365,2.5001,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.4863,2.4339,0;1.9837,1.5664,0;-6.5073,3.233,0;2.1662,.2456,0;-4.7797,4.7522,0;
DuplicatesCHEMBL5199640_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t0.sdf