CompChem-Database: details for selected entry

CHEMBL100198_p7 (218)

FormulaC13H19N4O
MW247.32
InChIKeyIPEWCJVARRJXDP-MKBJJJOINA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms37
Number_Heavy_Atoms18
Number_Rings2
Number_Bonds38
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers0
ONatoms5
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors3
OpenEye_HB_Acceptors1
Lipinski_HB_Donors3
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP0.26
logP0.8536
PSA68.22
MR80.6426
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol149.79061
PM7_Total_Energy_ev-2886.498
PM7_Electronic_Energy_ev-20244.2798
PM7_Dipole_Debye12.1204
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.425
PM7_LUMO_Energy_ev-4.399
PM7_COSMO_Area_square_ang287.76
PM7_COSMO_Volue_cubic_ang309.69
PM7_Electron_Affinity_ev4.399
PM7_Ionization_Energy_ev11.425
PM7_Energy_Gap_ev7.026
PM7_Global_Hardness_ev3.513
PM7_Global_Softness_ev0.2846569883290635
PM7_Chemical_Potential_ev-7.912
PM7_Electronigativity_ev7.912
PM7_Back_Donation_Energy_ev-0.87825
PM7_Electrophilicity_ev8.909727298605182
OPENEYE_Name2-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylmethylamino)-~{N},~{N}-dimethyl-benzamide
SMILESc1ccc(c(c1)C(=O)N(C)C)NCC2=[NH+]CCN2
Canonical_SMILESCN(C(=O)c1ccccc1NCC1=[NH]CCN1)C
InChI1/C13H18N4O/c1-17(2)13(18)10-5-3-4-6-11(10)16-9-12-14-7-8-15-12/h3-6,16H,7-9H2,1-2H3,(H,14,15)/p+1/fC13H19N4O/h14-15H/q+1
InChI_3D1S/C13H19N4O/c1-17(2)13(18)10-5-3-4-6-11(10)16-9-12-14-7-8-15-12/h3-6,14-16H,7-9H2,1-2H3
AuxInfo1/1/N:11,12,1,2,3,4,9,10,13,5,6,7,8,14,15,16,17,18/E:(1,2)(7,8)(14,15)/F:m/E:m/rA:37nCCCCCCCCCCCCCN+NNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s9;;;s7;d7s9;s7s10;s6s13;s8s11s12;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s14;/rC:5.4505,-.4499,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;3.9583,.8973,0;1.3131,.9519,0;5.1286,2.1782,0;;-.3065,.9519,0;6.8212,1.8109,0;6.293,3.4604,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;6.0809,2.4832,0;4.3883,2.8505,0;5.8216,-.785,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;6.485,1.4407,0;7.1574,2.181,0;7.1913,1.4747,0;6.7816,3.3544,0;5.8044,3.5665,0;6.3991,3.949,0;2.1107,1.7354,0;2.4184,.7839,0;.4999,2.0426,0;3.3206,2.0563,0;1.2948,-.4048,0;
DuplicatesCHEMBL100198_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p7.sdf