DB15911 (12652) |
Formula | C15H13NO3 |
MW | 255.27 |
InChIKey | SOYCMDCMZDHQFP-HCKMINDGNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 32 |
Number_Heavy_Atoms | 19 |
Number_Rings | 2 |
Number_Bonds | 33 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.04 |
logP | 2.7081 |
PSA | 80.39 |
MR | 72.2657 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -81.44389 |
PM7_Total_Energy_ev | -3090.06593 |
PM7_Electronic_Energy_ev | -19985.72406 |
PM7_Dipole_Debye | 0.89724 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.762 |
PM7_LUMO_Energy_ev | -0.732 |
PM7_COSMO_Area_square_ang | 274.72 |
PM7_COSMO_Volue_cubic_ang | 301.77 |
PM7_Electron_Affinity_ev | 0.732 |
PM7_Ionization_Energy_ev | 8.762 |
PM7_Energy_Gap_ev | 8.03 |
PM7_Global_Hardness_ev | 4.015 |
PM7_Global_Softness_ev | 0.24906600249066002 |
PM7_Chemical_Potential_ev | -4.747 |
PM7_Electronigativity_ev | 4.747 |
PM7_Back_Donation_Energy_ev | -1.00375 |
PM7_Electrophilicity_ev | 2.8062277708592775 |
OPENEYE_Name | 2-(2-amino-3-benzoyl-phenyl)acetic acid |
SMILES | c1ccc(cc1)C(=O)c2cccc(c2N)CC(=O)O |
Canonical_SMILES | OC(=O)Cc1cccc(c1N)C(=O)c1ccccc1 |
InChI | 1/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_3D | 1S/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) |
AuxInfo | 1/1/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; |
Duplicates | DB15911 |
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 |