DB13435_t1 (11182) |
Formula | C14H15N5O |
MW | 269.31 |
InChIKey | ALAXZYHFVBSJKZ-WYUMXYHSNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 35 |
Number_Heavy_Atoms | 20 |
Number_Rings | 3 |
Number_Bonds | 37 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.89 |
logP | 1.6719 |
PSA | 84.14 |
MR | 78.3896 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 68.71094 |
PM7_Total_Energy_ev | -3146.47163 |
PM7_Electronic_Energy_ev | -21563.34551 |
PM7_Dipole_Debye | 2.5837 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.271 |
PM7_LUMO_Energy_ev | -0.991 |
PM7_COSMO_Area_square_ang | 288.7 |
PM7_COSMO_Volue_cubic_ang | 316.13 |
PM7_Electron_Affinity_ev | 0.991 |
PM7_Ionization_Energy_ev | 9.271 |
PM7_Energy_Gap_ev | 8.28 |
PM7_Global_Hardness_ev | 4.14 |
PM7_Global_Softness_ev | 0.24154589371980675 |
PM7_Chemical_Potential_ev | -5.131 |
PM7_Electronigativity_ev | 5.131 |
PM7_Back_Donation_Energy_ev | -1.035 |
PM7_Electrophilicity_ev | 3.179608816425121 |
OPENEYE_Name | (3-hydrazino-7,8-dihydro-5~{H}-pyrido[4,3-c]pyridazin-6-yl)-phenyl-methanone |
SMILES | c1ccc(cc1)C(=O)N2Cc3cc(nnc3CC2)NN |
Canonical_SMILES | NNc1nnc2c(c1)CN(CC2)C(=O)c1ccccc1 |
InChI | 1/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_3D | 1S/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) |
AuxInfo | 1/1/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; |
Duplicates | DB13435_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 |