CompChem-Database: details for selected entry

CHEMBL5199872 (2542866)

FormulaC12H14N2O
MW202.26
InChIKeyTVQBVISARRMBGO-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms29
Number_Heavy_Atoms15
Number_Rings2
Number_Bonds30
Rotat_Bonds3
Unbranched_Chain1
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP1.62
logP1.7986
PSA36.1
MR60.7817
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol1.11515
PM7_Total_Energy_ev-2330.25111
PM7_Electronic_Energy_ev-14182.52891
PM7_Dipole_Debye4.25768
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.324
PM7_LUMO_Energy_ev0.039
PM7_COSMO_Area_square_ang243.31
PM7_COSMO_Volue_cubic_ang254.79
PM7_Electron_Affinity_ev-0.039
PM7_Ionization_Energy_ev8.324
PM7_Energy_Gap_ev8.363
PM7_Global_Hardness_ev4.1815
PM7_Global_Softness_ev0.23914863087408825
PM7_Chemical_Potential_ev-4.1425
PM7_Electronigativity_ev4.1425
PM7_Back_Donation_Energy_ev-1.045375
PM7_Electrophilicity_ev2.0519318725337796
OPENEYE_Name2-(1~{H}-indol-6-yl)-~{N},~{N}-dimethyl-acetamide
SMILESc1cc(cc2c1cc[nH]2)CC(=O)N(C)C
Canonical_SMILESO=C(N(C)C)Cc1ccc2c(c1)[nH]cc2
InChI1/C12H14N2O/c1-14(2)12(15)8-9-3-4-10-5-6-13-11(10)7-9/h3-7,13H,8H2,1-2H3
InChI_3D1S/C12H14N2O/c1-14(2)12(15)8-9-3-4-10-5-6-13-11(10)7-9/h3-7,13H,8H2,1-2H3
AuxInfo1/0/N:10,11,2,1,3,5,4,12,7,6,8,9,13,14,15/E:(1,2)/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;;;s7s9;s5s8;s9s10s11;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-1.735,2.0007,0;-2.5966,.4981,0;-3.467,1.9956,0;-.8675,1.5032,0;2.6938,1.3169,0;-2.5995,1.4981,0;-1.738,3.0007,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-2.0966,.4996,0;-3.0966,.4967,0;-2.5951,-.0019,0;-3.7158,1.5618,0;-3.2183,2.4293,0;-3.9008,2.2443,0;-1.1162,1.0695,0;-.6188,1.937,0;2.8483,1.7924,0;
DuplicatesCHEMBL5199872
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199872.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199872.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199872.sdf