CompChem-Database: details for selected entry

CHEMBL5199574 (2542552)

FormulaC22H27NO6
MW401.46
InChIKeyPRHQSFSJTTXUIG-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms56
Number_Heavy_Atoms29
Number_Rings2
Number_Bonds57
Rotat_Bonds11
Unbranched_Chain4
Chiral_Centers0
ONatoms7
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP3.53
logP3.926
PSA77.46
MR112.081
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-169.17597
PM7_Total_Energy_ev-5022.47352
PM7_Electronic_Energy_ev-42368.24509
PM7_Dipole_Debye6.34804
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.413
PM7_LUMO_Energy_ev-0.15
PM7_COSMO_Area_square_ang428.02
PM7_COSMO_Volue_cubic_ang489.14
PM7_Electron_Affinity_ev0.15
PM7_Ionization_Energy_ev8.413
PM7_Energy_Gap_ev8.263
PM7_Global_Hardness_ev4.1315
PM7_Global_Softness_ev0.2420428415829602
PM7_Chemical_Potential_ev-4.2815
PM7_Electronigativity_ev4.2815
PM7_Back_Donation_Energy_ev-1.032875
PM7_Electrophilicity_ev2.218472981967808
OPENEYE_Name(~{E})-~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-~{N}-(3,4,5-trimethoxyphenyl)pent-2-enamide
SMILESc1cc(c(cc1CN(c2cc(c(c(c2)OC)OC)OC)C(=O)C=CCC)O)OC
Canonical_SMILESCC/C=C/C(=O)N(c1cc(OC)c(c(c1)OC)OC)Cc1ccc(c(c1)O)OC
InChI1/C22H27NO6/c1-6-7-8-21(25)23(14-15-9-10-18(26-2)17(24)11-15)16-12-19(27-3)22(29-5)20(13-16)28-4/h7-13,24H,6,14H2,1-5H3
InChI_3D1S/C22H27NO6/c1-6-7-8-21(25)23(14-15-9-10-18(26-2)17(24)11-15)16-12-19(27-3)22(29-5)20(13-16)28-4/h7-13,24H,6,14H2,1-5H3/b8-7+
AuxInfo1/0/N:16,17,18,19,20,22,14,13,1,2,3,4,5,21,6,7,9,8,10,11,15,12,23,25,24,26,27,28,29/E:(3,4)(12,13)(19,20)(27,28)/rA:56nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;w13;s13;;;;;;s6;s14s16;s7s15s21;d15;s9;s8s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4634,-2.0038,0;1.7284,-2.0013,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;3.462,-3.009,0;1.727,-3.0065,0;2.5937,-3.5154,0;3.4663,.9937,0;4.333,1.4925,0;3.4648,-.0063,0;4.3359,3.4925,0;-2.3886,3.3732,0;5.194,-3.0064,0;.8544,-4.5026,0;3.4576,-5.0167,0;1.7328,-.0038,0;4.3345,2.4925,0;2.5981,-.505,0;4.3301,-.5075,0;0,3.0104,0;-2.3856,2.3732,0;4.3287,-3.5077,0;.8588,-3.5026,0;2.5923,-4.5154,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8964,-1.7538,0;1.2961,-1.75,0;3.0336,1.2444,0;4.7657,1.2418,0;3.8359,3.4932,0;4.8359,3.4917,0;4.3367,3.9925,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.9434,-2.5737,0;5.4447,-3.439,0;5.6267,-2.7557,0;1.3543,-4.5048,0;.3544,-4.5004,0;.8522,-5.0026,0;3.7082,-4.584,0;3.207,-5.4493,0;3.8902,-5.2673,0;1.9834,.4289,0;1.4822,-.4364,0;3.8345,2.4932,0;4.8345,2.4917,0;.433,3.2604,0;
DuplicatesCHEMBL5199574
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199574.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199574.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199574.sdf