CompChem-Database: details for selected entry

CHEMBL5199851_s0_p7 (2542844)

FormulaC17H22N5O4
MW360.39
InChIKeyLGRFDJFHSZEAII-PZJANGDHNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms48
Number_Heavy_Atoms26
Number_Rings2
Number_Bonds49
Rotat_Bonds11
Unbranched_Chain5
Chiral_Centers0
ONatoms9
HB_Donor5
HB_Acceptor3
OpenEye_HB_Donors8
OpenEye_HB_Acceptors2
Lipinski_HB_Donors6
Lipinski_HB_Acceptors9
Lipinski_Violations1
XLogP30
XLogP-0.53
logP3.1957
PSA151.73
MR99.2374
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol28.22858
PM7_Total_Energy_ev-4491.25459
PM7_Electronic_Energy_ev-33237.01497
PM7_Dipole_Debye30.30271
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.245
PM7_LUMO_Energy_ev-4.158
PM7_COSMO_Area_square_ang388.03
PM7_COSMO_Volue_cubic_ang417.72
PM7_Electron_Affinity_ev4.158
PM7_Ionization_Energy_ev10.245
PM7_Energy_Gap_ev6.087
PM7_Global_Hardness_ev3.0435
PM7_Global_Softness_ev0.3285690816494168
PM7_Chemical_Potential_ev-7.2015
PM7_Electronigativity_ev7.2015
PM7_Back_Donation_Energy_ev-0.760875
PM7_Electrophilicity_ev8.520059512074914
OPENEYE_Name[amino-[3-[(8-hydroxy-6-methoxycarbonyl-2-naphthyl)carbamoylamino]propylamino]methylene]ammonium
SMILESc1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)NCCCNC(=[NH2+])N
Canonical_SMILESCOC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)NCCCNC(=[NH2])N
InChI1/C17H21N5O4/c1-26-15(24)11-7-10-3-4-12(9-13(10)14(23)8-11)22-17(25)21-6-2-5-20-16(18)19/h3-4,7-9,23H,2,5-6H2,1H3,(H4,18,19,20)(H2,21,22,25)/p+1/fC17H22N5O4/h20-22H,18-19H2/q+1
InChI_3D1S/C17H22N5O4/c1-26-15(24)11-7-10-3-4-12(9-13(10)14(23)8-11)22-17(25)21-6-2-5-20-16(18)19/h3-4,7-9,20,23H,2,5-6,18-19H2,1H3,(H2,21,22,25)
AuxInfo1/1/N:14,15,1,2,16,17,3,5,4,6,8,9,7,10,11,12,13,18,19,21,22,20,25,23,24,26/E:(18,19)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;s8;;;;;s15;s15;d12;s12;s9s13;s12s16;s13s17;d11;d13;s10;s11s14;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s21;s22;s25;s18;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;.8679,1.5135,0;-.8653,-.5012,0;6.0698,7.5086,0;4.3391,2.5081,0;-1.7292,-2.0025,0;5.2045,5.0084,0;5.2042,6.0084,0;5.2047,4.0084,0;6.936,7.0088,0;6.0696,8.5086,0;4.3394,1.5081,0;5.2039,7.0084,0;5.205,3.0084,0;-1.732,-.0025,0;3.473,3.0079,0;.8679,2.5135,0;-.8639,-1.5012,0;2.6037,-.9989,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.4337,1.2544,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;4.7045,5.0082,0;5.7045,5.0085,0;5.7042,6.0085,0;4.7042,6.0082,0;4.7047,4.0082,0;5.7047,4.0085,0;6.9361,6.5088,0;6.5025,8.7587,0;5.6365,8.7585,0;4.7725,1.2582,0;4.7709,7.2583,0;5.6381,2.7585,0;.4349,2.7635,0;7.3689,7.2589,0;
DuplicatesCHEMBL5199851_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p7.sdf