CompChem-Database: details for selected entry

DB16068_p7 (12794)

FormulaC25H33FN5O2
MW454.57
InChIKeyCQOJHAJWCDJEAT-HVWWHKMINA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms66
Number_Heavy_Atoms33
Number_Rings5
Number_Bonds70
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers0
ONatoms7
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP4.45
logP3.3793
PSA80.89
MR131.212
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol106.95738
PM7_Total_Energy_ev-5495.44014
PM7_Electronic_Energy_ev-51128.52372
PM7_Dipole_Debye12.9841
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.988
PM7_LUMO_Energy_ev-3.437
PM7_COSMO_Area_square_ang460.25
PM7_COSMO_Volue_cubic_ang549.1
PM7_Electron_Affinity_ev3.437
PM7_Ionization_Energy_ev10.988
PM7_Energy_Gap_ev7.551
PM7_Global_Hardness_ev3.7755
PM7_Global_Softness_ev0.2648655807177857
PM7_Chemical_Potential_ev-7.2125
PM7_Electronigativity_ev7.2125
PM7_Back_Donation_Energy_ev-0.943875
PM7_Electrophilicity_ev6.8891744470931
OPENEYE_Name[1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-quinolyl]-4-piperidyl]-tetrahydropyran-4-yl-ammonium
SMILESc1c2c(c(c(nc2c(cc1CC)F)N3CCC(CC3)[NH2+]C4CCOCC4)c5nc(no5)C)C
Canonical_SMILESCCc1cc(F)c2c(c1)c(C)c(c(n2)N1CCC(CC1)[NH2+]C1CCOCC1)c1onc(n1)C
InChI1/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3/p+1/fC25H33FN5O2/h28H/q+1
InChI_3D1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3/p+1
AuxInfo1/1/N:24,22,23,25,12,13,14,15,16,17,18,19,1,2,6,11,5,20,21,3,8,4,7,9,10,33,27,30,26,28,29,32,31/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d2;s3d4;s3;s2d7;s4;s4;;;;;;s12;s13;s14;s15;s12s13;s14s15;s6;s11;;s5s24;s7d9;d10s11;d11;s9s16s17;s20s21;s10s28;s18s19;s8;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s30;/rC:.8707,-.4993,0;0,1.0089,0;1.7371,0,0;3.4805,-.0073,0;;2.6039,-.5053,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;4.9911,-.8908,0;6.0654,-2.1002,0;6.0974,1.4926,0;5.238,2.9998,0;7.3201,6.774,0;8.1796,5.2669,0;5.2242,.9947,0;4.3648,2.5019,0;8.1933,7.272,0;9.0528,5.7648,0;6.0999,2.4927,0;7.3176,5.774,0;2.5983,-1.5053,0;6.4655,-3.0167,0;-1.7306,-1.0025,0;-.8653,-.5013,0;2.6125,1.5125,0;5.087,-1.8861,0;6.5735,-1.2371,0;4.3535,1.4968,0;6.7088,4.1333,0;5.9061,-.4863,0;9.064,6.7699,0;.8707,2.5185,0;.8712,-.9993,0;-.4338,1.2576,0;6.5901,1.5778,0;6.2664,1.0221,0;4.919,3.3848,0;5.5621,3.3805,0;6.8274,6.6889,0;7.1511,7.2446,0;8.4985,4.8818,0;7.8554,4.8862,0;5.5443,.6106,0;4.9023,.6121,0;3.8716,2.4196,0;4.1972,2.9729,0;7.8732,7.6561,0;8.5152,7.6545,0;9.5459,5.8471,0;9.2203,5.2937,0;6.5919,2.4037,0;6.8256,5.863,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;6.9237,-2.8166,0;6.0073,-3.2168,0;6.6655,-3.4749,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;-2.1632,-1.2532,0;-.6147,-.9339,0;-1.1159,-.0686,0;6.24,4.3073,0;7.1775,3.9594,0;
DuplicatesDB16068_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16068_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16068_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16068_p7.sdf