CompChem-Database: details for selected entry

CHEMBL100373_p7 (397)

FormulaC17H40N7O2
MW374.55
InChIKeyNLZRIBFEJLHHGA-DSURTJAYNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms66
Number_Heavy_Atoms26
Number_Rings0
Number_Bonds65
Rotat_Bonds19
Unbranched_Chain9
Chiral_Centers0
ONatoms9
HB_Donor6
HB_Acceptor2
OpenEye_HB_Donors12
OpenEye_HB_Acceptors2
Lipinski_HB_Donors7
Lipinski_HB_Acceptors9
Lipinski_Violations1
XLogP30
XLogP-1.71
logP-0.1851
PSA178.34
MR107.923
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol404.90732
PM7_Total_Energy_ev-4500.6923
PM7_Electronic_Energy_ev-38171.40606
PM7_Dipole_Debye12.38909
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-16.632
PM7_LUMO_Energy_ev-7.489
PM7_COSMO_Area_square_ang452.8
PM7_COSMO_Volue_cubic_ang502.23
PM7_Electron_Affinity_ev7.489
PM7_Ionization_Energy_ev16.632
PM7_Energy_Gap_ev9.143
PM7_Global_Hardness_ev4.5715
PM7_Global_Softness_ev0.21874658208465492
PM7_Chemical_Potential_ev-12.0605
PM7_Electronigativity_ev12.0605
PM7_Back_Donation_Energy_ev-1.142875
PM7_Electrophilicity_ev15.908964262277152
OPENEYE_Name3-azaniumylpropyl-[5-[[2-[6-(diaminomethyleneammonio)hexylamino]-2-oxo-ethyl]amino]-5-oxo-pentyl]ammonium
SMILESC(=O)(CCCC[NH2+]CCC[NH3+])NCC(=O)NCCCCCC[NH+]=C(N)N
Canonical_SMILES[NH3+]CCC[NH2+]CCCCC(=O)NCC(=O)NCCCCCC[NH]=C(N)N
InChI1/C17H37N7O2/c18-9-7-11-21-10-6-3-8-15(25)24-14-16(26)22-12-4-1-2-5-13-23-17(19)20/h21H,1-14,18H2,(H,22,26)(H,24,25)(H4,19,20,23)/p+3/fC17H40N7O2/h18,21-24H,19-20H2/q+3
InChI_3D1S/C17H38N7O2/c18-9-7-11-21-10-6-3-8-15(25)24-14-16(26)22-12-4-1-2-5-13-23-17(19)20/h21,23H,1-14,18-20H2,(H,22,26)(H,24,25)/p+2
AuxInfo1/1/N:8,7,6,11,9,10,12,4,16,15,17,14,13,5,1,2,3,21,19,20,24,23,18,22,25,26/E:(19,20)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCN+NNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;;s7;s7;s6;s8;;s9;s11;s10;s12;s12;d3s13;s3;s3;s16;s1s5;s2s14;s15s17;d1;d2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s23;s24;s18;s21;s24;/rC:;.5,2.5981,0;4.5,9.5263,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;2,6.9282,0;1.5,6.0622,0;2.5,7.7942,0;-1.5,-2.5981,0;1,5.1962,0;-3.5,-6.0622,0;3,8.6603,0;.5,4.3301,0;-2,-3.4641,0;-4,-6.9282,0;-3,-5.1962,0;3.5,9.5263,0;5,10.3923,0;5,8.6603,0;-4.5,-7.7942,0;-.5,.866,0;0,3.4641,0;-2.5,-4.3301,0;1,0,0;1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.567,7.1782,0;2.433,6.6782,0;1.933,5.8122,0;1.067,6.3122,0;2.067,8.0442,0;2.933,7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;1.433,4.9462,0;.567,5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;2.567,8.9103,0;3.433,8.4103,0;.933,4.0801,0;.067,4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.433,-4.9462,0;-2.567,-5.4462,0;4.75,10.8253,0;5.5,10.3923,0;5.5,8.6603,0;4.75,8.2272,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1,.866,0;-.5,3.4641,0;-2.067,-4.5801,0;3.25,9.9593,0;-4.75,-8.2272,0;-2.933,-4.0801,0;
DuplicatesCHEMBL100373_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p7.sdf