CHEMBL100474_p7 (492) |
Formula | C17H40N7O2S |
MW | 406.61 |
InChIKey | VPOBCEOCQCNLBJ-CYMNDTLONA-Q |
Entry_Date | 2023-09-01 |
Net_Charge | 3 |
Number_Atoms | 67 |
Number_Heavy_Atoms | 27 |
Number_Rings | 0 |
Number_Bonds | 66 |
Rotat_Bonds | 20 |
Unbranched_Chain | 10 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 6 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 12 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 7 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | -0.75 |
logP | 0.7514 |
PSA | 203.64 |
MR | 115.903 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 440.44139 |
PM7_Total_Energy_ev | -4676.52437 |
PM7_Electronic_Energy_ev | -36114.47298 |
PM7_Dipole_Debye | 44.49106 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -14.044 |
PM7_LUMO_Energy_ev | -8.04 |
PM7_COSMO_Area_square_ang | 505.37 |
PM7_COSMO_Volue_cubic_ang | 536.02 |
PM7_Electron_Affinity_ev | 8.04 |
PM7_Ionization_Energy_ev | 14.044 |
PM7_Energy_Gap_ev | 6.004 |
PM7_Global_Hardness_ev | 3.002 |
PM7_Global_Softness_ev | 0.3331112591605596 |
PM7_Chemical_Potential_ev | -11.042 |
PM7_Electronigativity_ev | 11.042 |
PM7_Back_Donation_Energy_ev | -0.7505 |
PM7_Electrophilicity_ev | 20.307422385076617 |
OPENEYE_Name | 3-azaniumylpropyl-[4-[[2-[6-(diaminomethyleneammonio)hexylamino]-2-oxo-ethyl]sulfanylcarbonylamino]butyl]ammonium |
SMILES | C(=O)(CSC(=O)NCCCC[NH2+]CCC[NH3+])NCCCCCC[NH+]=C(N)N |
Canonical_SMILES | [NH3+]CCC[NH2+]CCCCNC(=O)SCC(=O)NCCCCCC[NH]=C(N)N |
InChI | 1/C17H37N7O2S/c18-8-7-10-21-9-5-6-13-24-17(26)27-14-15(25)22-11-3-1-2-4-12-23-16(19)20/h21H,1-14,18H2,(H,22,25)(H,24,26)(H4,19,20,23)/p+3/fC17H40N7O2S/h18,21-24H,19-20H2/q+3 |
InChI_3D | 1S/C17H38N7O2S/c18-8-7-10-21-9-5-6-13-24-17(26)27-14-15(25)22-11-3-1-2-4-12-23-16(19)20/h21,23H,1-14,18-20H2,(H,22,25)(H,24,26)/p+2 |
AuxInfo | 1/1/N:6,5,8,7,10,9,11,16,15,17,13,12,14,4,1,2,3,21,19,20,24,22,18,23,25,26,27/E:(19,20)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCN+NNN+NNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;;s9;;s7;s8;s9;s10;s11;s11;d2s12;s2;s2;s16;s1s13;s3s14;s15s17;d1;d3;s3s4;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:;-8,0,0;-.5,-2.5981,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;0,-5.1962,0;.5,-6.0622,0;2.5,-9.5263,0;-6.5,.866,0;-1.5,.866,0;-.5,-4.3301,0;1,-6.9282,0;3,-10.3923,0;2,-8.6603,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;3.5,-11.2583,0;-.5,.866,0;-1,-3.4641,0;1.5,-7.7942,0;1,0,0;.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-.433,-5.4462,0;.433,-4.9462,0;.933,-5.8122,0;.067,-6.3122,0;2.067,-9.7763,0;2.933,-9.2763,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.933,-4.5801,0;-.067,-4.0801,0;1.433,-6.6782,0;.567,-7.1782,0;3.433,-10.1423,0;2.567,-10.6423,0;1.567,-8.9103,0;2.433,-8.4103,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;3.933,-11.0083,0;3.067,-11.5083,0;-.25,1.299,0;-1.5,-3.4641,0;1.933,-7.5442,0;-7.75,1.299,0;3.75,-11.6913,0;1.067,-8.0442,0; |
Duplicates | CHEMBL100474_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p7.sdf |