CompChem-Database: details for selected entry

CHEMBL5199771_s0 (2542766)

FormulaC24H23NO3
MW373.45
InChIKeyNWYTUUHCYNIMFD-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms51
Number_Heavy_Atoms28
Number_Rings4
Number_Bonds54
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers1
ONatoms4
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP3.81
logP4.9408
PSA59.42
MR110.588
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-76.67921
PM7_Total_Energy_ev-4330.75575
PM7_Electronic_Energy_ev-37680.97286
PM7_Dipole_Debye2.45395
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.548
PM7_LUMO_Energy_ev-0.36
PM7_COSMO_Area_square_ang376.39
PM7_COSMO_Volue_cubic_ang462
PM7_Electron_Affinity_ev0.36
PM7_Ionization_Energy_ev8.548
PM7_Energy_Gap_ev8.188
PM7_Global_Hardness_ev4.094
PM7_Global_Softness_ev0.24425989252564728
PM7_Chemical_Potential_ev-4.454
PM7_Electronigativity_ev4.454
PM7_Back_Donation_Energy_ev-1.0235
PM7_Electrophilicity_ev2.422828041035662
OPENEYE_Name[(9~{R})-5-hydroxy-2,8-dimethyl-1-(2-pyridyl)-9,10-dihydrophenanthren-9-yl]methyl acetate
SMILESc1ccnc(c1)c2c3c(ccc2C)-c4c(c(ccc4O)C)C(C3)COC(=O)C
Canonical_SMILESCC(=O)OC[C@@H]1Cc2c(c(C)ccc2c2c1c(C)ccc2O)c1ccccn1
InChI1/C24H23NO3/c1-14-8-10-21(27)24-18-9-7-15(2)23(20-6-4-5-11-25-20)19(18)12-17(22(14)24)13-28-16(3)26/h4-11,17,27H,12-13H2,1-3H3
InChI_3D1S/C24H23NO3/c1-14-8-10-21(27)24-18-9-7-15(2)23(20-6-4-5-11-25-20)19(18)12-17(22(14)24)13-28-16(3)26/h4-11,17,27H,12-13H2,1-3H3/t17-/m0/s1
AuxInfo1/0/N:22,21,23,1,2,7,4,5,3,6,8,19,24,15,14,18,20,9,12,17,16,13,11,10,25,26,27,28/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;s3;s9;;d9s11;s10;s4d11;s5d13;s6d10;d7s11;;s12;s13s19;s14;s15;s18;s20;d8s17;d18;s16;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:;-.8675,.4975,0;3.4928,3.0048,0;2.6204,3.5169,0;6.0895,.4629,0;6.0966,1.4686,0;.8675,.4975,0;-.8675,1.5027,0;3.4884,1.9981,0;4.359,1.4812,0;1.735,2.0001,0;2.6095,1.4958,0;4.3517,.4754,0;1.7414,3.0146,0;5.2141,-.0308,0;5.2286,1.9805,0;.8675,1.5027,0;2.0342,-3.0644,0;2.6002,.4826,0;3.4723,-.0239,0;.8781,3.5192,0;5.2055,-1.0307,0;1.3883,-3.8278,0;2.3419,-1.3599,0;0,2.0104,0;3.0183,-3.242,0;5.2344,2.9805,0;1.696,-2.1233,0;0,-.5,0;-1.3001,.2469,0;3.9273,3.2523,0;2.6233,4.0169,0;6.5203,.2092,0;6.5316,1.715,0;1.3001,.2469,0;-1.3012,1.7514,0;2.4269,.0135,0;2.1084,.5728,0;3.7915,-.4087,0;.6258,3.0875,0;1.1304,3.9509,0;.4464,3.7715,0;5.7055,-1.035,0;4.7055,-1.0264,0;5.2012,-1.5307,0;1.0066,-3.5048,0;1.77,-4.1507,0;1.0653,-4.2095,0;1.9602,-1.0369,0;2.7236,-1.6828,0;5.6689,3.228,0;
DuplicatesCHEMBL5199771_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199771_s0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199771_s0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199771_s0.sdf