CHEMBL100285_t1 (306) |
Formula | C16H10F3N7O3 |
MW | 405.3 |
InChIKey | CSPXVGUFACQACL-YKAMAPEWNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 29 |
Number_Rings | 4 |
Number_Bonds | 42 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 10 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.13 |
logP | 1.2856 |
PSA | 148.57 |
MR | 97.3656 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -62.44678 |
PM7_Total_Energy_ev | -5682.3801 |
PM7_Electronic_Energy_ev | -37842.23656 |
PM7_Dipole_Debye | 6.3322 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.76 |
PM7_LUMO_Energy_ev | -1.776 |
PM7_COSMO_Area_square_ang | 377.03 |
PM7_COSMO_Volue_cubic_ang | 415.3 |
PM7_Electron_Affinity_ev | 1.776 |
PM7_Ionization_Energy_ev | 9.76 |
PM7_Energy_Gap_ev | 7.984 |
PM7_Global_Hardness_ev | 3.992 |
PM7_Global_Softness_ev | 0.250501002004008 |
PM7_Chemical_Potential_ev | -5.768 |
PM7_Electronigativity_ev | 5.768 |
PM7_Back_Donation_Energy_ev | -0.998 |
PM7_Electrophilicity_ev | 4.167062124248497 |
OPENEYE_Name | (2-amino-4-oxo-3~{H}-pteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate |
SMILES | c1cc(ccc1C(=O)OCc2cnc3c(n2)c(=O)[nH]c(n3)N)C4(N=N4)C(F)(F)F |
Canonical_SMILES | O=C(c1ccc(cc1)[C@@]1(N=N1)C(F)(F)F)OCc1cnc2c(n1)c(=O)[nH]c(n2)N |
InChI | 1/C16H10F3N7O3/c17-16(18,19)15(25-26-15)8-3-1-7(2-4-8)13(28)29-6-9-5-21-11-10(22-9)12(27)24-14(20)23-11/h1-5H,6H2,(H3,20,21,23,24,27)/f/h24H,20H2 |
InChI_3D | 1S/C16H10F3N7O3/c17-16(18,19)15(25-26-15)8-3-1-7(2-4-8)13(28)29-6-9-5-21-11-10(22-9)12(27)24-14(20)23-11/h1-5H,6H2,(H3,20,21,23,24,27) |
AuxInfo | 1/1/N:1,2,3,4,5,15,6,7,9,8,10,11,13,12,14,16,27,28,29,23,17,18,19,20,21,22,25,24,26/E:(1,2)(3,4)(17,18,19)(25,26)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNNNOOOFFFHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;s8;;s6;s7;s9;s14;s5d10;d8s9;s10d12;s11s12;s14;s14d21;s12;d13;d11;s13s15;s16;s16;s16;s1;s2;s3;s4;s5;s15;s15;s20;s23;s23;/rC:-2.5902,-3.5037,0;-3.4598,-2.0024,0;-3.46,-4.0075,0;-4.3296,-2.5062,0;0,1.0057,0;-2.5945,-2.5037,0;-4.3341,-3.5114,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7292,-2.0025,0;-5.8484,-4.3885,0;-.8653,-.5012,0;-5.5048,-5.3276,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-6.8329,-4.5643,0;-6.4933,-3.6217,0;4.3394,1.5081,0;-.8625,-2.5012,0;2.6037,-1.4989,0;-1.7306,-1.0025,0;-4.5657,-4.9839,0;-6.4438,-5.6713,0;-5.1611,-6.2667,0;-2.1565,-3.7525,0;-3.4598,-1.5024,0;-3.4578,-4.5075,0;-4.7623,-2.2556,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0; |
Duplicates | CHEMBL100285_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100285_t1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100285_t1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100285_t1.sdf |