CHEMBL5199816_t0 (2542810) |
Formula | C15H11N5O2 |
MW | 293.28 |
InChIKey | PZXBJEPXIKNALH-LILDFLRNNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 34 |
Number_Heavy_Atoms | 22 |
Number_Rings | 3 |
Number_Bonds | 36 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.27 |
logP | 3.44248 |
PSA | 114.16 |
MR | 81.8429 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 124.45415 |
PM7_Total_Energy_ev | -3507.31988 |
PM7_Electronic_Energy_ev | -23916.7819 |
PM7_Dipole_Debye | 7.72015 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.468 |
PM7_LUMO_Energy_ev | -1.429 |
PM7_COSMO_Area_square_ang | 305.07 |
PM7_COSMO_Volue_cubic_ang | 338.91 |
PM7_Electron_Affinity_ev | 1.429 |
PM7_Ionization_Energy_ev | 8.468 |
PM7_Energy_Gap_ev | 7.039 |
PM7_Global_Hardness_ev | 3.5195 |
PM7_Global_Softness_ev | 0.2841312686461145 |
PM7_Chemical_Potential_ev | -4.9485 |
PM7_Electronigativity_ev | 4.9485 |
PM7_Back_Donation_Energy_ev | -0.879875 |
PM7_Electrophilicity_ev | 3.47885384997869 |
OPENEYE_Name | 4-[(2-nitrophenyl)methylamino]-1~{H}-indazole-6-carbonitrile |
SMILES | C(#N)c1cc2c(cn[nH]2)c(c1)NCc3ccccc3[N+](=O)[O-] |
Canonical_SMILES | N#Cc1cc(NCc2ccccc2[N](=O)O)c2c(c1)[nH]nc2 |
InChI | 1/C15H11N5O2/c16-7-10-5-13(12-9-18-19-14(12)6-10)17-8-11-3-1-2-4-15(11)20(21)22/h1-6,9,17H,8H2,(H,18,19)/f/h19H |
InChI_3D | 1S/C15H12N5O2/c16-7-10-5-13(12-9-18-19-14(12)6-10)17-8-11-3-1-2-4-15(11)20(21)22/h1-6,9,17H,8H2,(H,18,19)(H,21,22) |
AuxInfo | 1/1/N:2,3,4,5,7,6,1,15,8,9,11,10,13,12,14,16,19,17,18,20,21,22/E:(21,22)/F:m/E:m/CRV:20.5/rA:33nCCCCCCCCCCCCCCCNNNNN+O-OHHHHHHHHHHH/rB:;d2;s2;s3;;;;s1d6s7;s8;d4;s6d10;d7s10;d5s11;s11;t1;d8;s12s17;s13s15;s14;s20;d20;s2;s3;s4;s5;s6;s7;s8;s15;s15;s18;s19;/rC:-.8675,1.5033,0;-2.6003,-2.4908,0;-2.6067,-3.4908,0;-1.7339,-1.9913,0;-1.738,-3.9964,0;.868,1.5137,0;;2.6938,-.3126,0;0,1.0058,0;1.736,-.0013,0;-.8652,-2.4969,0;1.736,1.0058,0;.868,-.4979,0;-.8628,-3.5021,0;.0011,-1.9974,0;-1.735,2.0008,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;.0015,-4.0051,0;-.002,-5.0051,0;.8693,-3.5082,0;-3.0324,-2.2392,0;-3.041,-3.7386,0;-1.7329,-1.4913,0;-1.7412,-4.4964,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,-.7881,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;1.3003,-1.7481,0; |
Duplicates | CHEMBL5199816_t0;CHEMBL5199816_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199816_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199816_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199816_t0.sdf |