CHEMBL100352 (378) |
Formula | C15H16N4O2 |
MW | 284.32 |
InChIKey | ZCMRTFYSMQNOKC-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 37 |
Number_Heavy_Atoms | 21 |
Number_Rings | 3 |
Number_Bonds | 39 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.67 |
logP | 1.3576 |
PSA | 72.94 |
MR | 81.5668 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -2.31438 |
PM7_Total_Energy_ev | -3392.81667 |
PM7_Electronic_Energy_ev | -24816.16481 |
PM7_Dipole_Debye | 2.79911 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.48 |
PM7_LUMO_Energy_ev | -0.731 |
PM7_COSMO_Area_square_ang | 293.11 |
PM7_COSMO_Volue_cubic_ang | 326.9 |
PM7_Electron_Affinity_ev | 0.731 |
PM7_Ionization_Energy_ev | 8.48 |
PM7_Energy_Gap_ev | 7.749 |
PM7_Global_Hardness_ev | 3.8745 |
PM7_Global_Softness_ev | 0.2580978190734288 |
PM7_Chemical_Potential_ev | -4.6055 |
PM7_Electronigativity_ev | 4.6055 |
PM7_Back_Donation_Energy_ev | -0.968625 |
PM7_Electrophilicity_ev | 2.7372087043489484 |
OPENEYE_Name | 2-ethyl-13-(hydroxymethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one |
SMILES | c1cc2c(nc1)N(c3c(cc(cn3)CO)C(=O)N2C)CC |
Canonical_SMILES | OCc1cnc2c(c1)c(=O)n(C)c1c(n2CC)nccc1 |
InChI | 1/C15H16N4O2/c1-3-19-13-11(7-10(9-20)8-17-13)15(21)18(2)12-5-4-6-16-14(12)19/h4-8,20H,3,9H2,1-2H3 |
InChI_3D | 1S/C15H16N4O2/c1-3-19-13-11(7-10(9-20)8-17-13)15(21)18(2)12-5-4-6-16-14(12)19/h4-8,20H,3,9H2,1-2H3 |
AuxInfo | 1/0/N:12,13,15,1,2,4,3,5,14,7,6,8,9,10,11,16,17,18,19,21,20/rA:37nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3d5;s2;s6;d8;s6;;;s7;s12;d4s10;s5d9;s8s11s13;s9s10s15;d11;s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s21;/rC:;.7377,.6898,0;4.9146,.7195,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;2.849,-2.0154,0;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;7.5647,.6566,0;-.4785,.1449,0;.6239,1.1767,0;5.0185,1.2086,0;-.1333,-1.3258,0;5.8217,-1.276,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;7.6697,1.1454,0; |
Duplicates | CHEMBL100352 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100352.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100352.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100352.sdf |