CHEMBL100198_p0 (217) |
Formula | C13H18N4O |
MW | 246.31 |
InChIKey | IPEWCJVARRJXDP-YHMJCDSINA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 36 |
Number_Heavy_Atoms | 18 |
Number_Rings | 2 |
Number_Bonds | 37 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.26 |
logP | 0.6394 |
PSA | 56.73 |
MR | 79.6799 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 14.74063 |
PM7_Total_Energy_ev | -2879.06771 |
PM7_Electronic_Energy_ev | -20092.59385 |
PM7_Dipole_Debye | 2.48258 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.477 |
PM7_LUMO_Energy_ev | -0.011 |
PM7_COSMO_Area_square_ang | 278.05 |
PM7_COSMO_Volue_cubic_ang | 314.04 |
PM7_Electron_Affinity_ev | 0.011 |
PM7_Ionization_Energy_ev | 8.477 |
PM7_Energy_Gap_ev | 8.466 |
PM7_Global_Hardness_ev | 4.233 |
PM7_Global_Softness_ev | 0.23623907394283014 |
PM7_Chemical_Potential_ev | -4.244 |
PM7_Electronigativity_ev | 4.244 |
PM7_Back_Donation_Energy_ev | -1.05825 |
PM7_Electrophilicity_ev | 2.1275142924639736 |
OPENEYE_Name | 2-(4,5-dihydro-1~{H}-imidazol-2-ylmethylamino)-~{N},~{N}-dimethyl-benzamide |
SMILES | c1ccc(c(c1)C(=O)N(C)C)NCC2=NCCN2 |
Canonical_SMILES | CN(C(=O)c1ccccc1NCC1=NCCN1)C |
InChI | 1/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)/f/h14H |
InChI_3D | 1S/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) |
AuxInfo | 1/1/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:11,12,1,2,3,4,10,9,13,5,6,7,8,15,14,16,17,18/E:(1,2)/rA:36nCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/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;/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; |
Duplicates | CHEMBL100198_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p0.sdf |