CompChem-Database: details for selected entry

ChEBI518305 (108763)

FormulaC8H11N
MW121.18
InChIKeyVOWZNBNDMFLQGM-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms20
Number_Heavy_Atoms9
Number_Rings1
Number_Bonds20
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers0
ONatoms1
HB_Donor1
HB_Acceptor0
OpenEye_HB_Donors2
OpenEye_HB_Acceptors0
Lipinski_HB_Donors1
Lipinski_HB_Acceptors1
Lipinski_Violations0
XLogP30
XLogP1.78
logP2.4668
PSA26.02
MR40.7784
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol4.51289
PM7_Total_Energy_ev-1317.7173
PM7_Electronic_Energy_ev-6699.92565
PM7_Dipole_Debye1.65524
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.133
PM7_LUMO_Energy_ev0.53
PM7_COSMO_Area_square_ang168.95
PM7_COSMO_Volue_cubic_ang165.9
PM7_Electron_Affinity_ev-0.53
PM7_Ionization_Energy_ev8.133
PM7_Energy_Gap_ev8.663
PM7_Global_Hardness_ev4.3315
PM7_Global_Softness_ev0.23086690522913542
PM7_Chemical_Potential_ev-3.8015
PM7_Electronigativity_ev3.8015
PM7_Back_Donation_Energy_ev-1.082875
PM7_Electrophilicity_ev1.6681752568394321
OPENEYE_Name2,5-dimethylaniline
SMILESc1cc(c(cc1C)N)C
Canonical_SMILESCc1ccc(c(c1)N)C
InChI1/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3
InChI_3D1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3
AuxInfo1/0/N:7,8,1,2,3,4,5,6,9/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.433,3.2604,0;.433,3.2604,0;
DuplicatesChEBI518305
mol2_Path/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000518250-0000518499/ChEBI518305.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000518250-0000518499/ChEBI518305.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000518250-0000518499/ChEBI518305.sdf