CHEMBL5199655 (2542642) |
Formula | C15H10N4O |
MW | 262.27 |
InChIKey | DOAAUCBISZHYHH-KMRUDUCGNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 30 |
Number_Heavy_Atoms | 20 |
Number_Rings | 4 |
Number_Bonds | 33 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.67 |
logP | 3.0635 |
PSA | 84.66 |
MR | 76.9956 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 76.13201 |
PM7_Total_Energy_ev | -3015.92542 |
PM7_Electronic_Energy_ev | -20439.05 |
PM7_Dipole_Debye | 5.16273 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.023 |
PM7_LUMO_Energy_ev | -1.524 |
PM7_COSMO_Area_square_ang | 261.55 |
PM7_COSMO_Volue_cubic_ang | 286.97 |
PM7_Electron_Affinity_ev | 1.524 |
PM7_Ionization_Energy_ev | 9.023 |
PM7_Energy_Gap_ev | 7.499 |
PM7_Global_Hardness_ev | 3.7495 |
PM7_Global_Softness_ev | 0.26670222696359513 |
PM7_Chemical_Potential_ev | -5.2735 |
PM7_Electronigativity_ev | 5.2735 |
PM7_Back_Donation_Energy_ev | -0.937375 |
PM7_Electrophilicity_ev | 3.7084680957460994 |
OPENEYE_Name | 3~{H}-pyrazolo[4,5-a]phenanthridine-5-carboxamide |
SMILES | c1ccc2c(c1)cnc3c2c4cn[nH]c4cc3C(=O)N |
Canonical_SMILES | NC(=O)c1cc2[nH]ncc2c2c1ncc1c2cccc1 |
InChI | 1/C15H10N4O/c16-15(20)10-5-12-11(7-18-19-12)13-9-4-2-1-3-8(9)6-17-14(10)13/h1-7H,(H2,16,20)(H,18,19)/f/h19H,16H2 |
InChI_3D | 1S/C15H10N4O/c16-15(20)10-5-12-11(7-18-19-12)13-9-4-2-1-3-8(9)6-17-14(10)13/h1-7H,(H2,16,20)(H,18,19) |
AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,9,12,10,14,11,13,15,19,16,17,18,20/F:m/rA:30nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHH/rB:d1;s1;s2;;;;d3s6;d4s8;s7;s9s10;d5;d11s12;s5d10;s12;d6s13;d7;s14s17;s15;d15;s1;s2;s3;s4;s5;s6;s7;s18;s19;s19;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;2.5,4.3301,0;2.5,.866,0;.0219,3.672,0;1.5,.866,0;1,1.7321,0;1,3.4641,0;1.5,2.5981,0;3,3.4641,0;2.5,2.5981,0;1.5,4.3301,0;4,3.4641,0;3,1.732,0;-.0827,4.6665,0;.8309,5.0733,0;4.5,2.5981,0;4.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.75,4.7631,0;2.75,.433,0;-.3497,3.3374,0;.9348,5.5623,0;4.25,2.1651,0;5,2.5981,0; |
Duplicates | CHEMBL5199655 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199655.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199655.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199655.sdf |