CompChem-Database: details for selected entry

CHEMBL5199596_p0_t0 (2542581)

FormulaC14H17N3O5
MW307.31
InChIKeyCFRLPKFPYJCLLV-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms40
Number_Heavy_Atoms22
Number_Rings2
Number_Bonds41
Rotat_Bonds9
Unbranched_Chain3
Chiral_Centers0
ONatoms8
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP-2.36
logP1.0498
PSA126.48
MR80.4211
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-72.81178
PM7_Total_Energy_ev-3980.05571
PM7_Electronic_Energy_ev-27953.74653
PM7_Dipole_Debye4.69042
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.24
PM7_LUMO_Energy_ev-1.845
PM7_COSMO_Area_square_ang316.84
PM7_COSMO_Volue_cubic_ang352.27
PM7_Electron_Affinity_ev1.845
PM7_Ionization_Energy_ev9.24
PM7_Energy_Gap_ev7.395
PM7_Global_Hardness_ev3.6975
PM7_Global_Softness_ev0.2704530087897228
PM7_Chemical_Potential_ev-5.5425
PM7_Electronigativity_ev5.5425
PM7_Back_Donation_Energy_ev-0.924375
PM7_Electrophilicity_ev4.154064401622718
OPENEYE_Name7-[[bis(2-hydroxyethyl)amino]methyl]-5-nitro-quinolin-8-ol
SMILESc1cc2c(c(c(cc2[N+](=O)[O-])CN(CCO)CCO)O)nc1
Canonical_SMILESOCCN(Cc1cc([N](=O)O)c2c(c1O)nccc2)CCO
InChI1/C14H17N3O5/c18-6-4-16(5-7-19)9-10-8-12(17(21)22)11-2-1-3-15-13(11)14(10)20/h1-3,8,18-20H,4-7,9H2
InChI_3D1S/C14H18N3O5/c18-6-4-16(5-7-19)9-10-8-12(17(21)22)11-2-1-3-15-13(11)14(10)20/h1-3,8,18-20H,4-7,9H2,(H,21,22)
AuxInfo1/0/N:1,2,4,11,12,13,14,3,10,6,5,8,7,9,15,16,17,21,22,20,18,19/E:(4,5)(6,7)(18,19)(21,22)/CRV:17.5/rA:39nCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s3d5;s6d7;s6;;;s11;s12;d4s7;s10s11s12;s8;s17;d17;s9;s13;s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s21;s22;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;-.8675,1.5063,0;-2.5995,1.5012,0;-1.738,3.0038,0;-3.4641,.9986,0;-1.7409,4.0038,0;2.6125,1.5125,0;-1.735,2.0038,0;.8718,-1.4993,0;1.7383,-1.9984,0;.0063,-2.0002,0;.8707,2.5185,0;-4.3286,.4961,0;-1.7439,5.0038,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-1.1162,1.0726,0;-.6188,1.9401,0;-2.8508,1.9335,0;-2.3483,1.0689,0;-1.238,3.0052,0;-2.238,3.0023,0;-3.2128,.5664,0;-3.7154,1.4309,0;-2.2409,4.0023,0;-1.2409,4.0052,0;.4377,2.7685,0;-4.3271,-.0039,0;-2.1776,5.2525,0;
DuplicatesCHEMBL5199596_p0_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199596_p0_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199596_p0_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199596_p0_t0.sdf