CHEMBL100215_p7 (241) |
Formula | C19H21N2O3 |
MW | 325.39 |
InChIKey | YRRFKYYTKKXDLQ-DZGFNGOCNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 45 |
Number_Heavy_Atoms | 24 |
Number_Rings | 3 |
Number_Bonds | 47 |
Rotat_Bonds | 6 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2 |
logP | 1.1403 |
PSA | 63.75 |
MR | 96.1464 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 62.40533 |
PM7_Total_Energy_ev | -3869.14261 |
PM7_Electronic_Energy_ev | -31418.04555 |
PM7_Dipole_Debye | 14.01976 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.83 |
PM7_LUMO_Energy_ev | -3.395 |
PM7_COSMO_Area_square_ang | 326.04 |
PM7_COSMO_Volue_cubic_ang | 400.62 |
PM7_Electron_Affinity_ev | 3.395 |
PM7_Ionization_Energy_ev | 11.83 |
PM7_Energy_Gap_ev | 8.435 |
PM7_Global_Hardness_ev | 4.2175 |
PM7_Global_Softness_ev | 0.23710729104919975 |
PM7_Chemical_Potential_ev | -7.6125 |
PM7_Electronigativity_ev | 7.6125 |
PM7_Back_Donation_Energy_ev | -1.054375 |
PM7_Electrophilicity_ev | 6.870202282157677 |
OPENEYE_Name | dimethyl-[2-[[2-(9-oxoxanthen-4-yl)acetyl]amino]ethyl]ammonium |
SMILES | c1ccc2c(c1)c(=O)c3cccc(c3o2)CC(=O)NCC[NH+](C)C |
Canonical_SMILES | C[NH+](CCNC(=O)Cc1cccc2c1oc1ccccc1c2=O)C |
InChI | 1/C19H20N2O3/c1-21(2)11-10-20-17(22)12-13-6-5-8-15-18(23)14-7-3-4-9-16(14)24-19(13)15/h3-9H,10-12H2,1-2H3,(H,20,22)/p+1/fC19H21N2O3/h20-21H/q+1 |
InChI_3D | 1S/C19H20N2O3/c1-21(2)11-10-20-17(22)12-13-6-5-8-15-18(23)14-7-3-4-9-16(14)24-19(13)15/h3-9H,10-12H2,1-2H3,(H,20,22)/p+1 |
AuxInfo | 1/1/N:15,16,1,2,3,6,4,5,7,18,19,17,10,8,9,11,14,13,12,20,21,23,22,24/E:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5;d6;d7s8;d9s10;s8s9;;;;s10s14;;s18;s14s18;s15s16s19;d13;d14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.3401,-3.5068,0;2.4705,-7.0049,0;3.4695,-8.0059,0;4.3412,-2.5068,0;3.4726,-5.0059,0;3.4715,-6.0059,0;3.4736,-4.0059,0;3.4705,-7.0059,0;2.5985,1.5067,0;5.2056,-4.0077,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;2.471,-6.5049,0;2.47,-7.5049,0;1.9705,-7.0044,0;2.9695,-8.0054,0;3.9695,-8.0064,0;3.469,-8.5059,0;4.8412,-2.5073,0;3.8412,-2.5063,0;3.9726,-5.0064,0;2.9726,-5.0054,0;2.9715,-6.0054,0;3.9715,-6.0064,0;3.0408,-3.7555,0;3.9705,-7.0064,0; |
Duplicates | CHEMBL100215_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p7.sdf |