CompChem-Database: details for selected entry

DB15911 (12652)

FormulaC15H13NO3
MW255.27
InChIKeySOYCMDCMZDHQFP-HCKMINDGNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms32
Number_Heavy_Atoms19
Number_Rings2
Number_Bonds33
Rotat_Bonds5
Unbranched_Chain1
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP2.04
logP2.7081
PSA80.39
MR72.2657
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-81.44389
PM7_Total_Energy_ev-3090.06593
PM7_Electronic_Energy_ev-19985.72406
PM7_Dipole_Debye0.89724
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.762
PM7_LUMO_Energy_ev-0.732
PM7_COSMO_Area_square_ang274.72
PM7_COSMO_Volue_cubic_ang301.77
PM7_Electron_Affinity_ev0.732
PM7_Ionization_Energy_ev8.762
PM7_Energy_Gap_ev8.03
PM7_Global_Hardness_ev4.015
PM7_Global_Softness_ev0.24906600249066002
PM7_Chemical_Potential_ev-4.747
PM7_Electronigativity_ev4.747
PM7_Back_Donation_Energy_ev-1.00375
PM7_Electrophilicity_ev2.8062277708592775
OPENEYE_Name2-(2-amino-3-benzoyl-phenyl)acetic acid
SMILESc1ccc(cc1)C(=O)c2cccc(c2N)CC(=O)O
Canonical_SMILESOC(=O)Cc1cccc(c1N)C(=O)c1ccccc1
InChI1/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)/f/h17H
InChI_3D1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)
AuxInfo1/1/N:1,2,3,4,5,6,8,7,15,9,11,10,14,12,13,16,18,19,17/E:(2,3)(5,6)(17,18)/F:1,2,3,4,5,6,8,7,15,9,11,10,14,12,13,16,19,18,17/E:(2,3)(5,6)/rA:32nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;s9s10;;s11s14;s12;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.2552,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.607,5.2552,0;0,2.0104,0;-.866,4.2604,0;-1.738,5.7604,0;-.8631,5.2655,0;0,3.7604,0;-1.7498,7.7604,0;-1.7439,6.7604,0;.0015,5.7681,0;.866,4.2604,0;-2.6187,8.2552,0;-.8867,8.2655,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.0039,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0411,5.5033,0;-1.2439,6.7633,0;-2.2438,6.7574,0;.4352,5.5194,0;0,6.2681,0;-.8897,8.7654,0;
DuplicatesDB15911
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15911.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15911.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15911.sdf