CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194333_p0 (2536940)

Formula C₂₂H₂₁N₃O₄

MW 391.43

InChIKey BIQCTSDFGOMMES-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.82488

PSA 84.68

MR 109.593

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.60099

PM7_Total_Energy_ev -4722.83261

PM7_Electronic_Energy_ev -38523.13416

PM7_Dipole_Debye 6.86141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.096

PM7_LUMO_Energy_ev -1.671

PM7_COSMO_Area_square_ang 411.43

PM7_COSMO_Volue_cubic_ang 457.32

PM7_Electron_Affinity_ev 1.671

PM7_Ionization_Energy_ev 8.096

PM7_Energy_Gap_ev 6.425

PM7_Global_Hardness_ev 3.2125

PM7_Global_Softness_ev 0.311284046692607

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -0.803125

PM7_Electrophilicity_ev 3.711840038910506

OPENEYE_Name ethyl 2-[5-[(2-cyano-4-quinolyl)-methyl-amino]-2-methoxy-phenoxy]acetate

SMILES C(#N)c1cc(c2ccccc2n1)N(c3ccc(c(c3)OCC(=O)OCC)OC)C

Canonical_SMILES CCOC(=O)COc1cc(ccc1OC)N(c1cc(C#N)nc2c1cccc2)C

InChI 1/C22H21N3O4/c1-4-28-22(26)14-29-21-12-16(9-10-20(21)27-3)25(2)19-11-15(13-23)24-18-8-6-5-7-17(18)19/h5-12H,4,14H2,1-3H3

InChI_3D 1S/C22H21N3O4/c1-4-28-22(26)14-29-21-12-16(9-10-20(21)27-3)25(2)19-11-15(13-23)24-18-8-6-5-7-17(18)19/h5-12H,4,14H2,1-3H3

AuxInfo 1/0/N:18,19,20,22,2,3,4,5,6,7,8,9,1,21,10,13,11,12,14,15,16,17,23,24,25,26,27,29,28/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;s1s8;d4;d5s11;s6d9;d8s11;s7;s9d15;;;;;s17;s18;t1;d10s12;s13s14s19;d17;s15s20;s16s21;s17s22;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:4.3535,1.4968,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.1048,-3.3887,0;4.9659,-3.8973,0;3.4805,-.0073,0;4.983,-1.8922,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8399,-3.4009,0;5.8529,-2.3958,0;8.4474,-2.914,0;11.0419,-3.4323,0;1.7295,-2.0004,0;6.6909,-4.9094,0;7.5849,-2.408,0;10.1794,-2.9262,0;5.2222,1.9921,0;2.6125,1.5125,0;2.5983,-1.5053,0;8.4404,-3.914,0;6.7009,-3.9095,0;6.7224,-1.9019,0;9.3169,-2.4201,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.6701,-3.6357,0;4.9616,-4.3973,0;3.9121,-.2597,0;4.985,-1.3923,0;11.295,-3.001,0;10.7889,-3.8635,0;11.4732,-3.6853,0;1.4819,-1.566,0;1.9771,-2.4348,0;1.2951,-2.248,0;6.191,-4.9044,0;7.1909,-4.9144,0;6.686,-5.4094,0;7.838,-1.9767,0;7.3319,-2.8392,0;9.9264,-3.3575,0;10.4325,-2.495,0;

Duplicates CHEMBL5194333_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194333_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194333_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194333_p0.sdf

Formula	C₂₂H₂₁N₃O₄
MW	391.43
InChIKey	BIQCTSDFGOMMES-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.82488
PSA	84.68
MR	109.593
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.60099
PM7_Total_Energy_ev	-4722.83261
PM7_Electronic_Energy_ev	-38523.13416
PM7_Dipole_Debye	6.86141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.096
PM7_LUMO_Energy_ev	-1.671
PM7_COSMO_Area_square_ang	411.43
PM7_COSMO_Volue_cubic_ang	457.32
PM7_Electron_Affinity_ev	1.671
PM7_Ionization_Energy_ev	8.096
PM7_Energy_Gap_ev	6.425
PM7_Global_Hardness_ev	3.2125
PM7_Global_Softness_ev	0.311284046692607
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-0.803125
PM7_Electrophilicity_ev	3.711840038910506
OPENEYE_Name	ethyl 2-[5-[(2-cyano-4-quinolyl)-methyl-amino]-2-methoxy-phenoxy]acetate
SMILES	C(#N)c1cc(c2ccccc2n1)N(c3ccc(c(c3)OCC(=O)OCC)OC)C
Canonical_SMILES	CCOC(=O)COc1cc(ccc1OC)N(c1cc(C#N)nc2c1cccc2)C
InChI	1/C22H21N3O4/c1-4-28-22(26)14-29-21-12-16(9-10-20(21)27-3)25(2)19-11-15(13-23)24-18-8-6-5-7-17(18)19/h5-12H,4,14H2,1-3H3
InChI_3D	1S/C22H21N3O4/c1-4-28-22(26)14-29-21-12-16(9-10-20(21)27-3)25(2)19-11-15(13-23)24-18-8-6-5-7-17(18)19/h5-12H,4,14H2,1-3H3
AuxInfo	1/0/N:18,19,20,22,2,3,4,5,6,7,8,9,1,21,10,13,11,12,14,15,16,17,23,24,25,26,27,29,28/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;s1s8;d4;d5s11;s6d9;d8s11;s7;s9d15;;;;;s17;s18;t1;d10s12;s13s14s19;d17;s15s20;s16s21;s17s22;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:4.3535,1.4968,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.1048,-3.3887,0;4.9659,-3.8973,0;3.4805,-.0073,0;4.983,-1.8922,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8399,-3.4009,0;5.8529,-2.3958,0;8.4474,-2.914,0;11.0419,-3.4323,0;1.7295,-2.0004,0;6.6909,-4.9094,0;7.5849,-2.408,0;10.1794,-2.9262,0;5.2222,1.9921,0;2.6125,1.5125,0;2.5983,-1.5053,0;8.4404,-3.914,0;6.7009,-3.9095,0;6.7224,-1.9019,0;9.3169,-2.4201,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.6701,-3.6357,0;4.9616,-4.3973,0;3.9121,-.2597,0;4.985,-1.3923,0;11.295,-3.001,0;10.7889,-3.8635,0;11.4732,-3.6853,0;1.4819,-1.566,0;1.9771,-2.4348,0;1.2951,-2.248,0;6.191,-4.9044,0;7.1909,-4.9144,0;6.686,-5.4094,0;7.838,-1.9767,0;7.3319,-2.8392,0;9.9264,-3.3575,0;10.4325,-2.495,0;
Duplicates	CHEMBL5194333_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194333_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194333_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194333_p0.sdf