CHEMBL100339_p0 (361) |
Formula | C23H25N5O4 |
MW | 435.48 |
InChIKey | XUNPTUWEFIQTRL-XLMXXHFHNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 57 |
Number_Heavy_Atoms | 32 |
Number_Rings | 3 |
Number_Bonds | 59 |
Rotat_Bonds | 12 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 4 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.85 |
logP | 4.0188 |
PSA | 125.35 |
MR | 122.328 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -103.4766 |
PM7_Total_Energy_ev | -5275.48244 |
PM7_Electronic_Energy_ev | -42051.42848 |
PM7_Dipole_Debye | 5.97359 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.553 |
PM7_LUMO_Energy_ev | -0.2 |
PM7_COSMO_Area_square_ang | 470.77 |
PM7_COSMO_Volue_cubic_ang | 519.52 |
PM7_Electron_Affinity_ev | 0.2 |
PM7_Ionization_Energy_ev | 8.553 |
PM7_Energy_Gap_ev | 8.353 |
PM7_Global_Hardness_ev | 4.1765 |
PM7_Global_Softness_ev | 0.23943493355680595 |
PM7_Chemical_Potential_ev | -4.3765 |
PM7_Electronigativity_ev | 4.3765 |
PM7_Back_Donation_Energy_ev | -1.044125 |
PM7_Electrophilicity_ev | 2.293038698671136 |
OPENEYE_Name | 3-[2-methyl-4-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]imidazol-1-yl]propanoic acid |
SMILES | c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3cn(c(n3)C)CCC(=O)O |
Canonical_SMILES | O=C(Nc1cn(c(n1)C)CCC(=O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C |
InChI | 1/C23H25N5O4/c1-15-5-3-4-6-19(15)26-23(32)25-18-9-7-17(8-10-18)13-21(29)27-20-14-28(16(2)24-20)12-11-22(30)31/h3-10,14H,11-13H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/f/h25-27,30H |
InChI_3D | 1S/C23H25N5O4/c1-15-5-3-4-6-19(15)26-23(32)25-18-9-7-17(8-10-18)13-21(29)27-20-14-28(16(2)24-20)12-11-22(30)31/h3-10,14H,11-13H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32) |
AuxInfo | 1/1/N:19,20,1,2,3,6,4,5,7,8,22,23,21,9,11,15,10,12,13,14,16,17,18,24,26,27,28,25,29,30,32,31/E:(7,8)(9,10)(30,31)/F:19,20,1,2,3,6,4,5,7,8,22,23,21,9,11,15,10,12,13,14,16,17,18,24,26,27,28,25,29,32,30,31/E:(7,8)(9,10)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s4d5;d3;s7d8;d6s11;d9;;;;;s11;s15;s10s16;s17;s22;s14d15;s9s15s23;s12s18;s13s18;s14s16;d16;d17;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s32;/rC:-7.404,-7.1076,0;-6.8175,-6.2976,0;-7.0011,-8.0228,0;-.6464,-5.2036,0;-2.0487,-4.182,0;-5.8179,-6.404,0;-1.2383,-6.0161,0;-2.6406,-4.9944,0;;-1.0546,-4.2907,0;-6.0015,-8.1292,0;-2.2384,-5.9156,0;-5.4049,-7.3204,0;.3065,-.9519,0;1.6196,0,0;.1232,-2.6742,0;.8026,3.5907,0;-3.8216,-6.618,0;-5.5987,-9.0445,0;2.5711,.3078,0;-.4657,-3.4825,0;.8041,2.5907,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;-2.8272,-6.7238,0;-4.4105,-7.4262,0;-.2824,-1.7601,0;1.1175,-2.7801,0;1.6679,4.092,0;-4.2272,-5.7039,0;-.0642,4.0894,0;-7.9012,-7.0546,0;-7.0209,-5.8408,0;-7.2961,-8.4265,0;-.1491,-5.2558,0;-2.2508,-3.7246,0;-5.5247,-5.999,0;-1.0342,-6.4725,0;-3.1376,-4.94,0;-.4756,.1543,0;-5.1411,-8.8431,0;-6.0564,-9.2459,0;-5.3973,-9.5022,0;2.4172,.7835,0;2.7249,-.168,0;3.0468,.4616,0;-.8698,-3.188,0;-.0616,-3.7769,0;1.3041,2.5915,0;.3041,2.5899,0;1.3057,1.5915,0;.3057,1.5899,0;-2.6245,-7.1809,0;-4.2077,-7.8832,0;-.7795,-1.7072,0;-.0649,4.5894,0; |
Duplicates | CHEMBL100339_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p0.sdf |