CHEMBL102776_p7 (2895) |
Formula | C16H21N5O3 |
MW | 331.37 |
InChIKey | IWZVZCRJUGDOLC-LILDFLRNNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 46 |
Number_Heavy_Atoms | 24 |
Number_Rings | 3 |
Number_Bonds | 48 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -2.2 |
logP | 1.2469 |
PSA | 105.89 |
MR | 100.658 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 15.23708 |
PM7_Total_Energy_ev | -4061.81264 |
PM7_Electronic_Energy_ev | -31630.86575 |
PM7_Dipole_Debye | 47.53242 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -6.642 |
PM7_LUMO_Energy_ev | -2.389 |
PM7_COSMO_Area_square_ang | 341.42 |
PM7_COSMO_Volue_cubic_ang | 395.7 |
PM7_Electron_Affinity_ev | 2.389 |
PM7_Ionization_Energy_ev | 6.642 |
PM7_Energy_Gap_ev | 4.253 |
PM7_Global_Hardness_ev | 2.1265 |
PM7_Global_Softness_ev | 0.4702562896778744 |
PM7_Chemical_Potential_ev | -4.5155 |
PM7_Electronigativity_ev | 4.5155 |
PM7_Back_Donation_Energy_ev | -0.531625 |
PM7_Electrophilicity_ev | 4.794201798730308 |
OPENEYE_Name | 6-amino-1-ethyl-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate |
SMILES | c1c2c(nc(c1N)N3CC[NH+](CC3)C)n(cc(c2=O)C(=O)[O-])CC |
Canonical_SMILES | CCn1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH+](CC1)C)c(c2)N |
InChI | 1/C16H21N5O3/c1-3-20-9-11(16(23)24)13(22)10-8-12(17)15(18-14(10)20)21-6-4-19(2)5-7-21/h8-9H,3-7,17H2,1-2H3,(H,23,24)/f/h19H |
InChI_3D | 1S/C16H21N5O3/c1-3-20-9-11(16(23)24)13(22)10-8-12(17)15(18-14(10)20)21-6-4-19(2)5-7-21/h8-9H,3-7,17H2,1-2H3,(H,23,24)/p+1 |
AuxInfo | 1/1/N:14,15,16,12,13,10,11,1,6,2,8,3,7,4,5,9,21,17,20,18,19,22,23,24/E:(4,5)(6,7)(23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCNNNN+NOOO-HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;;s14;d4s5;s4s6s16;s5s10s11;s12s13s15;s3;d7;d9;s9;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s21;s21;s20;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6183,3.5125,0;-4.3333,2.194,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;-1.5143,-.8772,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8712,-.9993,0;3.9191,1.2491,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;3.1154,2.511,0;2.1154,2.514,0;-1.5135,-1.3772,0;-1.9476,-.6279,0;-2.7829,2.9759,0; |
Duplicates | CHEMBL102776_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102776_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102776_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102776_p7.sdf |