CompChem-Database: details for selected entry

CHEMBL100399_p7 (421)

FormulaC13H18N3O
MW232.3
InChIKeyPJSFNDVIWZSKND-NYCGHIBFNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms35
Number_Heavy_Atoms17
Number_Rings3
Number_Bonds37
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms4
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP1.77
logP2.1051
PSA33.71
MR76.1977
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol172.37245
PM7_Total_Energy_ev-2685.76098
PM7_Electronic_Energy_ev-18435.19955
PM7_Dipole_Debye18.31319
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.141
PM7_LUMO_Energy_ev-4.286
PM7_COSMO_Area_square_ang269.69
PM7_COSMO_Volue_cubic_ang289.64
PM7_Electron_Affinity_ev4.286
PM7_Ionization_Energy_ev11.141
PM7_Energy_Gap_ev6.855
PM7_Global_Hardness_ev3.4275
PM7_Global_Softness_ev0.29175784099197666
PM7_Chemical_Potential_ev-7.7135
PM7_Electronigativity_ev7.7135
PM7_Back_Donation_Energy_ev-0.856875
PM7_Electrophilicity_ev8.679516010211524
OPENEYE_Name7-methyl-2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzoxazole
SMILESc1cc(c2c(c1)nc(o2)N3CC[NH+](CC3)C)C
Canonical_SMILESC[NH+]1CCN(CC1)c1nc2c(o1)c(C)ccc2
InChI1/C13H17N3O/c1-10-4-3-5-11-12(10)17-13(14-11)16-8-6-15(2)7-9-16/h3-5H,6-9H2,1-2H3/p+1/fC13H18N3O/h15H/q+1
InChI_3D1S/C13H17N3O/c1-10-4-3-5-11-12(10)17-13(14-11)16-8-6-15(2)7-9-16/h3-5H,6-9H2,1-2H3/p+1
AuxInfo1/1/N:12,13,1,2,3,10,11,8,9,4,5,6,7,14,16,15,17/E:(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s4;;s5d7;s7s8s9;s10s11s13;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7833,1.3698,0;4.7834,-.365,0;5.7884,1.3698,0;5.7885,-.365,0;.868,2.5138,0;7.0608,1.1468,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;6.7386,1.5292,0;7.4432,1.4689,0;7.3829,.7644,0;6.6784,.1804,0;
DuplicatesCHEMBL100399_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100399_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100399_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100399_p7.sdf