CompChem-Database: details for selected entry

CHEMBL100223 (247)

FormulaC15H22F3N5O4
MW393.37
InChIKeyHMFOAWYQFBPUEI-MDOSNDFCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms49
Number_Heavy_Atoms27
Number_Rings0
Number_Bonds48
Rotat_Bonds13
Unbranched_Chain4
Chiral_Centers2
ONatoms9
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors9
Lipinski_Violations0
XLogP30
XLogP-0.44
logP0.90388
PSA140.19
MR86.1658
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-314.09209
PM7_Total_Energy_ev-5650.271
PM7_Electronic_Energy_ev-41936.04869
PM7_Dipole_Debye4.6039
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.192
PM7_LUMO_Energy_ev-0.185
PM7_COSMO_Area_square_ang384.84
PM7_COSMO_Volue_cubic_ang471.94
PM7_Electron_Affinity_ev0.185
PM7_Ionization_Energy_ev10.192
PM7_Energy_Gap_ev10.007
PM7_Global_Hardness_ev5.0035
PM7_Global_Softness_ev0.199860097931448
PM7_Chemical_Potential_ev-5.1885
PM7_Electronigativity_ev5.1885
PM7_Back_Donation_Energy_ev-1.250875
PM7_Electrophilicity_ev2.690170105925852
OPENEYE_Name(2~{S})-~{N}-[(1~{S})-2-[[2-(cyanomethylamino)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
SMILESC(#N)CNC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(F)(F)F
Canonical_SMILESN#CCNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)CC(C)C)C
InChI1/C15H22F3N5O4/c1-8(2)6-10(23-14(27)15(16,17)18)13(26)22-9(3)12(25)21-7-11(24)20-5-4-19/h8-10H,5-7H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)(H,23,27)/f/h20-23H
InChI_3D1S/C15H22F3N5O4/c1-8(2)6-10(23-14(27)15(16,17)18)13(26)22-9(3)12(25)21-7-11(24)20-5-4-19/h8-10H,5-7H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)(H,23,27)/t9-,10-/m0/s1
AuxInfo1/1/N:7,8,6,1,9,11,10,14,12,13,2,3,4,5,15,25,26,27,16,17,18,19,20,21,22,23,24/E:(1,2)(16,17,18)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;;s3s6;s4s11;s7s8s11;s5;t1;s2s9;s3s10;s4s12;s5s13;d2;d3;d4;d5;s15;s15;s15;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s18;s19;s20;/rC:;.134,-1.5,0;-.7321,-4,0;-2.2321,-5.866,0;-4.7321,-5,0;-.7321,-6,0;-4.2321,-7.866,0;-3.2321,-8.866,0;1,0,0;.134,-2.5,0;-3.2321,-6.866,0;-.7321,-5,0;-3.2321,-5.866,0;-3.2321,-7.866,0;-5.7321,-5,0;-1,0,0;1,-1,0;.134,-3.5,0;-1.7321,-5,0;-4.2321,-5.866,0;-.7321,-1,0;-1.5981,-3.5,0;-1.7321,-6.7321,0;-4.2321,-4.134,0;-5.7321,-4,0;-5.7321,-6,0;-6.7321,-5,0;-1.2321,-6,0;-.2321,-6,0;-.7321,-6.5,0;-4.2321,-7.366,0;-4.2321,-8.366,0;-4.7321,-7.866,0;-3.7321,-8.866,0;-2.7321,-8.866,0;-3.2321,-9.366,0;1.5,0,0;1,.5,0;-.366,-2.5,0;.634,-2.5,0;-3.7321,-6.866,0;-2.7321,-6.866,0;-.2321,-5,0;-3.2321,-5.366,0;-2.7321,-7.866,0;1.433,-1.25,0;.567,-3.75,0;-1.9821,-4.567,0;-4.4821,-6.299,0;
DuplicatesCHEMBL100223
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100223.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100223.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100223.sdf