CHEMBL5199564 (2542542) |
Formula | C18H13N7O |
MW | 343.35 |
InChIKey | PWZHVRVGKBHCEF-YKAMAPEWNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 26 |
Number_Rings | 5 |
Number_Bonds | 43 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.55 |
logP | 3.4126 |
PSA | 128.5 |
MR | 98.522 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 121.15756 |
PM7_Total_Energy_ev | -3982.79289 |
PM7_Electronic_Energy_ev | -31366.75652 |
PM7_Dipole_Debye | 4.58254 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.744 |
PM7_LUMO_Energy_ev | -1.552 |
PM7_COSMO_Area_square_ang | 328.16 |
PM7_COSMO_Volue_cubic_ang | 372.82 |
PM7_Electron_Affinity_ev | 1.552 |
PM7_Ionization_Energy_ev | 8.744 |
PM7_Energy_Gap_ev | 7.192 |
PM7_Global_Hardness_ev | 3.596 |
PM7_Global_Softness_ev | 0.27808676307007785 |
PM7_Chemical_Potential_ev | -5.148 |
PM7_Electronigativity_ev | 5.148 |
PM7_Back_Donation_Energy_ev | -0.899 |
PM7_Electrophilicity_ev | 3.6849143492769745 |
OPENEYE_Name | 2-amino-1-(1~{H}-indazol-4-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide |
SMILES | c1ccc2c(c1)nc3c(c(n(c3n2)c4cccc5c4cn[nH]5)N)C(=O)N |
Canonical_SMILES | NC(=O)c1c2nc3ccccc3nc2n(c1N)c1cccc2c1cn[nH]2 |
InChI | 1/C18H13N7O/c19-16-14(17(20)26)15-18(23-12-5-2-1-4-11(12)22-15)25(16)13-7-3-6-10-9(13)8-21-24-10/h1-8H,19H2,(H2,20,26)(H,21,24)/f/h24H,20H2 |
InChI_3D | 1S/C18H13N7O/c19-16-14(17(20)26)15-18(23-12-5-2-1-4-11(12)22-15)25(16)13-7-3-6-10-9(13)8-21-24-10/h1-8H,19H2,(H2,20,26)(H,21,24) |
AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,9,14,11,12,15,10,13,17,18,16,24,25,19,20,21,22,23,26/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s8;;d4;d5s11;s10;s6d9;d7s9;s13;d10;s10;d8;s11d13;s12d16;s14s19;s15s16s17;s17;s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s22;s24;s24;s25;s25;/rC:;0,-1.0057,0;6.0298,-3.4327,0;.8679,.5078,0;.8679,-1.5035,0;5.3614,-4.1841,0;5.7188,-2.4761,0;3.0604,-3.0119,0;4.0675,-3.0117,0;4.4313,.3108,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.3789,-3.9695,0;4.7394,-2.2711,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.7406,1.2617,0;2.7494,-3.9698,0;2.6012,.5067,0;2.6037,-1.5046,0;3.5642,-4.5614,0;4.4307,-1.3199,0;6.0234,-.505,0;4.0718,2.0051,0;5.7189,1.4693,0;-.4337,.2487,0;-.4327,-1.2563,0;6.5192,-3.5351,0;.8679,1.0078,0;.8677,-2.0035,0;5.516,-4.6596,0;6.0528,-2.104,0;2.7664,-2.6074,0;3.5643,-5.0614,0;6.2735,-.0721,0;6.2733,-.9381,0;3.5827,1.9013,0;4.2264,2.4806,0; |
Duplicates | CHEMBL5199564 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199564.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199564.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199564.sdf |