CompChem-Database: details for selected entry

DB13435_t1 (11182)

FormulaC14H15N5O
MW269.31
InChIKeyALAXZYHFVBSJKZ-WYUMXYHSNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms35
Number_Heavy_Atoms20
Number_Rings3
Number_Bonds37
Rotat_Bonds3
Unbranched_Chain2
Chiral_Centers0
ONatoms6
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP0.89
logP1.6719
PSA84.14
MR78.3896
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol68.71094
PM7_Total_Energy_ev-3146.47163
PM7_Electronic_Energy_ev-21563.34551
PM7_Dipole_Debye2.5837
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.271
PM7_LUMO_Energy_ev-0.991
PM7_COSMO_Area_square_ang288.7
PM7_COSMO_Volue_cubic_ang316.13
PM7_Electron_Affinity_ev0.991
PM7_Ionization_Energy_ev9.271
PM7_Energy_Gap_ev8.28
PM7_Global_Hardness_ev4.14
PM7_Global_Softness_ev0.24154589371980675
PM7_Chemical_Potential_ev-5.131
PM7_Electronigativity_ev5.131
PM7_Back_Donation_Energy_ev-1.035
PM7_Electrophilicity_ev3.179608816425121
OPENEYE_Name(3-hydrazino-7,8-dihydro-5~{H}-pyrido[4,3-c]pyridazin-6-yl)-phenyl-methanone
SMILESc1ccc(cc1)C(=O)N2Cc3cc(nnc3CC2)NN
Canonical_SMILESNNc1nnc2c(c1)CN(CC2)C(=O)c1ccccc1
InChI1/C14H15N5O/c15-16-13-8-11-9-19(7-6-12(11)17-18-13)14(20)10-4-2-1-3-5-10/h1-5,8H,6-7,9,15H2,(H,16,18)/f/h16H
InChI_3D1S/C14H15N5O/c15-16-13-8-11-9-19(7-6-12(11)17-18-13)14(20)10-4-2-1-3-5-10/h1-5,8H,6-7,9,15H2,(H,16,18)
AuxInfo1/1/N:1,2,3,4,5,13,14,7,12,6,8,9,10,11,19,16,15,17,18,20/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s7;s6;s8;s9;s13;d9;s10;d10s15;s11s12s14;s16;d11;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s16;s19;s19;/rC:7.5965,-.3712,0;6.732,-.8739,0;7.5991,.6288,0;5.8614,-.3716,0;6.7285,1.1312,0;5.8552,.6335,0;.8679,1.5135,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;4.3394,1.5081,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;-.8675,1.5032,0;;3.4735,1.0079,0;-1.732,1.0007,0;4.3391,2.5081,0;8.0296,-.6211,0;6.7329,-1.3739,0;8.0324,.8783,0;5.4292,-.623,0;6.7298,1.6312,0;.8679,2.0135,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;-.8689,2.0032,0;-1.7306,.5007,0;-2.1658,1.2494,0;
DuplicatesDB13435_t1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13435_t1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13435_t1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13435_t1.sdf