CompChem-Database: details for selected entry

CHEMBL5199757_p7 (2542751)

FormulaC18H23F3N5O2
MW398.41
InChIKeyJTMBVWXWVZJFAJ-YVSYKDJENA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms51
Number_Heavy_Atoms28
Number_Rings2
Number_Bonds52
Rotat_Bonds8
Unbranched_Chain2
Chiral_Centers1
ONatoms7
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors4
Lipinski_HB_Donors4
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP1.74
logP1.3855
PSA105.57
MR99.4141
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-41.78721
PM7_Total_Energy_ev-5434.05101
PM7_Electronic_Energy_ev-40541.56805
PM7_Dipole_Debye32.06911
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.42
PM7_LUMO_Energy_ev-4.337
PM7_COSMO_Area_square_ang400.38
PM7_COSMO_Volue_cubic_ang459.55
PM7_Electron_Affinity_ev4.337
PM7_Ionization_Energy_ev11.42
PM7_Energy_Gap_ev7.083
PM7_Global_Hardness_ev3.5415
PM7_Global_Softness_ev0.2823662289990117
PM7_Chemical_Potential_ev-7.8785
PM7_Electronigativity_ev7.8785
PM7_Back_Donation_Energy_ev-0.885375
PM7_Electrophilicity_ev8.763343533813355
OPENEYE_Name[4-[5-amino-6-[[(2~{R})-3,3,3-trifluoro-2-hydroxy-2-methyl-propyl]carbamoyl]pyrazin-2-yl]phenyl]methyl-dimethyl-ammonium
SMILESc1cc(ccc1c2cnc(c(n2)C(=O)NCC(C)(C(F)(F)F)O)N)C[NH+](C)C
Canonical_SMILESC[NH+](Cc1ccc(cc1)c1cnc(c(n1)C(=O)NC[C@](C(F)(F)F)(O)C)N)C
InChI1/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)/p+1/fC18H23F3N5O2/h24,26H,22H2/q+1
InChI_3D1S/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)/p+1/t17-/m1/s1
AuxInfo1/1/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:51cCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-1.7306,.0001,0;-.861,-1.5012,0;-2.6005,-.5037,0;-1.7309,-2.005,0;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;-3.8345,-3.3765,0;-5.201,-3.0124,0;-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;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.253,0;-1.7287,-2.505,0;-.4337,1.2538,0;5.129,-2.1207,0;4.2637,-1.6195,0;4.4457,-2.3028,0;-3.4018,-3.1259,0;-4.2671,-3.6271,0;-3.5839,-3.8092,0;-4.9504,-3.4451,0;-5.4516,-2.5797,0;-5.6337,-3.263,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;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;-4.5863,-2.0785,0;
DuplicatesCHEMBL5199757_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199757_p7.sdf