CHEMBL5199757_p0 (2542750) |
Formula | C18H22F3N5O2 |
MW | 397.4 |
InChIKey | JTMBVWXWVZJFAJ-HQOSXFPVNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 50 |
Number_Heavy_Atoms | 28 |
Number_Rings | 2 |
Number_Bonds | 51 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 7 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.74 |
logP | 2.8026 |
PSA | 104.37 |
MR | 98.1564 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -188.84445 |
PM7_Total_Energy_ev | -5426.95184 |
PM7_Electronic_Energy_ev | -40008.34876 |
PM7_Dipole_Debye | 6.88606 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.07 |
PM7_LUMO_Energy_ev | -1.44 |
PM7_COSMO_Area_square_ang | 398.6 |
PM7_COSMO_Volue_cubic_ang | 454.29 |
PM7_Electron_Affinity_ev | 1.44 |
PM7_Ionization_Energy_ev | 9.07 |
PM7_Energy_Gap_ev | 7.63 |
PM7_Global_Hardness_ev | 3.815 |
PM7_Global_Softness_ev | 0.2621231979030144 |
PM7_Chemical_Potential_ev | -5.255 |
PM7_Electronigativity_ev | 5.255 |
PM7_Back_Donation_Energy_ev | -0.95375 |
PM7_Electrophilicity_ev | 3.6192693315858455 |
OPENEYE_Name | 3-amino-6-[4-[(dimethylamino)methyl]phenyl]-~{N}-[(2~{R})-3,3,3-trifluoro-2-hydroxy-2-methyl-propyl]pyrazine-2-carboxamide |
SMILES | c1cc(ccc1c2cnc(c(n2)C(=O)NCC(C)(C(F)(F)F)O)N)CN(C)C |
Canonical_SMILES | CN(Cc1ccc(cc1)c1cnc(c(n1)C(=O)NC[C@](C(F)(F)F)(O)C)N)C |
InChI | 1/C18H22F3N5O2/c1-17(28,18(19,20)21)10-24-16(27)14-15(22)23-8-13(25-14)12-6-4-11(5-7-12)9-26(2)3/h4-8,28H,9-10H2,1-3H3,(H2,22,23)(H,24,27)/f/h24H,22H2 |
InChI_3D | 1S/C18H22F3N5O2/c1-17(28,18(19,20)21)10-24-16(27)14-15(22)23-8-13(25-14)12-6-4-11(5-7-12)9-26(2)3/h4-8,28H,9-10H2,1-3H3,(H2,22,23)(H,24,27)/t17-/m1/s1 |
AuxInfo | 1/1/N:12,13,14,3,4,1,2,5,15,16,7,6,8,9,10,11,17,18,26,27,28,21,19,22,20,23,24,25/E:(2,3)(4,5)(6,7)(19,20,21)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;;s7;;s12s16;s17;s5d10;s8d9;s10;s11s16;s13s14s15;d11;s17;s18;s18;s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s21;s22;s25;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;-.8653,-.5012,0;-2.605,-1.5088,0;;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;4.6963,-1.8701,0;-5.2024,-2.0124,0;-4.3343,-3.5112,0;-3.4703,-2.01,0;4.3322,-.5036,0;5.1975,-1.0048,0;6.0628,-1.506,0;.8674,1.5126,0;.8674,-.4976,0;3.2529,1.8757,0;3.4668,-.0024,0;-4.3357,-2.5112,0;2.5987,-1.5012,0;5.6987,-.1395,0;6.564,-.6407,0;5.5617,-2.3713,0;6.9282,-2.0072,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;5.129,-2.1207,0;4.2637,-1.6195,0;4.4457,-2.3028,0;-5.4518,-2.4458,0;-5.6357,-1.763,0;-4.953,-1.579,0;-4.8343,-3.5119,0;-3.8343,-3.5105,0;-4.3336,-4.0112,0;-3.7209,-1.5773,0;-3.2197,-2.4427,0;4.0816,-.9363,0;4.5828,-.0709,0;3.2543,2.3757,0;3.6852,1.6245,0;3.4675,.4976,0;5.4493,.2939,0; |
Duplicates | CHEMBL5199757_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p0.sdf |