CompChem-Database: details for selected entry

CHEMBL5199754 (2542747)

FormulaC10H11N3O
MW189.22
InChIKeyHLISOCFZUBIOAM-KZZMUEETNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms25
Number_Heavy_Atoms14
Number_Rings2
Number_Bonds26
Rotat_Bonds3
Unbranched_Chain2
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP0.86
logP1.5899
PSA57.78
MR53.6754
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol17.38073
PM7_Total_Energy_ev-2229.96167
PM7_Electronic_Energy_ev-12688.65309
PM7_Dipole_Debye5.32294
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.976
PM7_LUMO_Energy_ev-0.6
PM7_COSMO_Area_square_ang222.52
PM7_COSMO_Volue_cubic_ang229.03
PM7_Electron_Affinity_ev0.6
PM7_Ionization_Energy_ev8.976
PM7_Energy_Gap_ev8.376
PM7_Global_Hardness_ev4.188
PM7_Global_Softness_ev0.2387774594078319
PM7_Chemical_Potential_ev-4.788
PM7_Electronigativity_ev4.788
PM7_Back_Donation_Energy_ev-1.047
PM7_Electrophilicity_ev2.73697994269341
OPENEYE_Name~{N}-(1~{H}-indazol-5-ylmethyl)acetamide
SMILESc1cc2c(cc1CNC(=O)C)cn[nH]2
Canonical_SMILESCC(=O)NCc1ccc2c(c1)cn[nH]2
InChI1/C10H11N3O/c1-7(14)11-5-8-2-3-10-9(4-8)6-12-13-10/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)/f/h11,13H
InChI_3D1S/C10H11N3O/c1-7(14)11-5-8-2-3-10-9(4-8)6-12-13-10/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)
AuxInfo1/1/N:9,1,2,3,10,4,8,6,5,7,13,11,12,14/F:m/rA:25nCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;;s8;s6;d4;s7s11;s8s10;d8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s12;s13;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-.8629,-2.2333,0;-.3617,-3.0986,0;-.8653,-.5012,0;3.2858,.5022,0;2.6938,1.3168,0;-.3641,-1.3665,0;-1.8629,-2.2347,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-.7943,-3.3492,0;.071,-2.848,0;-.1111,-3.5312,0;-1.298,-.7518,0;-1.1159,-.0686,0;2.8483,1.7923,0;.1359,-1.3658,0;
DuplicatesCHEMBL5199754
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199754.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199754.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199754.sdf