CompChem-Database: details for selected entry

CHEMBL5199904_p7 (2542897)

FormulaC20H25F2N4O2
MW391.44
InChIKeyDGRFHIHEGACPLB-UEEOQGBDNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms53
Number_Heavy_Atoms28
Number_Rings3
Number_Bonds55
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers2
ONatoms6
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors2
OpenEye_HB_Acceptors1
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP2.71
logP3.1626
PSA58.95
MR110.098
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol37.57907
PM7_Total_Energy_ev-5053.48333
PM7_Electronic_Energy_ev-39430.77156
PM7_Dipole_Debye26.61757
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.845
PM7_LUMO_Energy_ev-5.121
PM7_COSMO_Area_square_ang403.6
PM7_COSMO_Volue_cubic_ang458.3
PM7_Electron_Affinity_ev5.121
PM7_Ionization_Energy_ev10.845
PM7_Energy_Gap_ev5.724
PM7_Global_Hardness_ev2.862
PM7_Global_Softness_ev0.3494060097833683
PM7_Chemical_Potential_ev-7.983
PM7_Electronigativity_ev7.983
PM7_Back_Donation_Energy_ev-0.7155
PM7_Electrophilicity_ev11.13352358490566
OPENEYE_Name(2~{R})-~{N}-[(1~{R})-1-(4-fluoro-3-methoxy-phenyl)ethyl]-4-(3-fluoropyridin-1-ium-4-yl)-2-methyl-piperazine-1-carboxamide
SMILESc1cc(c(cc1C(C)NC(=O)N2CCN(CC2C)c3cc[nH+]cc3F)OC)F
Canonical_SMILESCOc1cc(ccc1F)[C@H](NC(=O)N1CCN(C[C@H]1C)c1cc[nH+]cc1F)C
InChI1/C20H24F2N4O2/c1-13-12-25(18-6-7-23-11-17(18)22)8-9-26(13)20(27)24-14(2)15-4-5-16(21)19(10-15)28-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,24,27)/p+1/fC20H25F2N4O2/h23-24H/q+1
InChI_3D1S/C20H24F2N4O2/c1-13-12-25(18-6-7-23-11-17(18)22)8-9-26(13)20(27)24-14(2)15-4-5-16(21)19(10-15)28-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,24,27)/p+1/t13-,14-/m1/s1
AuxInfo1/1/N:17,18,19,1,2,3,5,13,14,4,6,15,16,20,7,10,11,8,9,12,27,28,21,24,22,23,25,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3;s4;s2d9;s6d8;;;s13;;s15;s16;;;s7s18;s5d6;s8s13s15;s12s14s16;s12s20;d12;s9s19;s10;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;s21;/rC:-.0015,-8.5077,0;-.0015,-9.5129,0;-.8675,.4975,0;1.7335,-8.5077,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-8.0102,0;;1.7335,-9.5129,0;.866,-10.0206,0;.8675,.4975,0;0,-4.7602,0;.8674,-1.4976,0;.8674,-2.5027,0;-.8674,-1.4976,0;-.8674,-2.5027,0;-1.4723,-4.1448,0;1.866,-6.2602,0;2.604,-11.0103,0;.866,-6.2602,0;0,2.0104,0;0,-1,0;0,-3.0102,0;.866,-5.2602,0;-.866,-5.2602,0;2.601,-10.0103,0;.866,-11.0206,0;1.7328,-.0038,0;-.4341,-8.2571,0;-.4352,-9.7616,0;-1.3001,.2469,0;2.1662,-8.2571,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0375,-1.0274,0;1.3599,-1.584,0;1.3596,-2.4149,0;1.0402,-2.9719,0;-1.3599,-1.584,0;-1.0375,-1.0274,0;-1.3596,-2.4149,0;-1.9415,-3.972,0;-1.0031,-4.3177,0;-1.6451,-4.614,0;1.866,-6.7602,0;1.866,-5.7602,0;2.366,-6.2602,0;2.104,-11.0118,0;3.104,-11.0089,0;2.6054,-11.5103,0;.366,-6.2602,0;1.299,-5.0102,0;0,2.5104,0;
DuplicatesCHEMBL5199904_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199904_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199904_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199904_p7.sdf