CompChem-Database: details for selected entry

CHEMBL5199851_s0_p0 (2542843)

FormulaC17H21N5O4
MW359.38
InChIKeyLGRFDJFHSZEAII-YFNSPSAYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms47
Number_Heavy_Atoms26
Number_Rings2
Number_Bonds48
Rotat_Bonds11
Unbranched_Chain5
Chiral_Centers0
ONatoms9
HB_Donor5
HB_Acceptor3
OpenEye_HB_Donors7
OpenEye_HB_Acceptors3
Lipinski_HB_Donors6
Lipinski_HB_Acceptors9
Lipinski_Violations1
XLogP30
XLogP-0.53
logP2.9815
PSA149.56
MR98.2747
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-99.50218
PM7_Total_Energy_ev-4483.45933
PM7_Electronic_Energy_ev-32754.61028
PM7_Dipole_Debye1.28806
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.579
PM7_LUMO_Energy_ev-1.095
PM7_COSMO_Area_square_ang385.42
PM7_COSMO_Volue_cubic_ang418.89
PM7_Electron_Affinity_ev1.095
PM7_Ionization_Energy_ev8.579
PM7_Energy_Gap_ev7.484
PM7_Global_Hardness_ev3.742
PM7_Global_Softness_ev0.2672367717797969
PM7_Chemical_Potential_ev-4.837
PM7_Electronigativity_ev4.837
PM7_Back_Donation_Energy_ev-0.9355
PM7_Electrophilicity_ev3.1262117851416353
OPENEYE_Namemethyl 6-(3-guanidinopropylcarbamoylamino)-4-hydroxy-naphthalene-2-carboxylate
SMILESc1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)NCCCNC(=N)N
Canonical_SMILESCOC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)NCCCNC(=N)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)/f/h18,20-22H,19H2
InChI_3D1S/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)
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/rA:47nCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;s8;;;;;s15;s15;w12;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;/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;10.402,.0098,0;5.2056,1.0084,0;-1.7292,-2.0025,0;7.8038,.5091,0;8.6699,.0093,0;6.9376,1.0088,0;10.4017,1.0098,0;11.2681,-.49,0;4.3394,1.5081,0;9.5361,-.4905,0;6.0714,1.5086,0;-1.732,-.0025,0;5.2058,.0084,0;.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;7.5539,.076,0;8.0536,.9421,0;8.9198,.4424,0;8.42,-.4238,0;6.6877,.5758,0;7.1875,1.4419,0;9.9686,1.2596,0;11.7011,-.2399,0;11.2683,-.99,0;4.3393,2.0081,0;9.5362,-.9905,0;6.0713,2.0086,0;.4349,2.7635,0;
DuplicatesCHEMBL5199851_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p0.sdf