CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194333_p7 (2536941)

Formula C₂₂H₂₂N₃O₄

MW 392.43

InChIKey BIQCTSDFGOMMES-ZFWBLXKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.24398

PSA 85.93

MR 110.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.21749

PM7_Total_Energy_ev -4729.7379

PM7_Electronic_Energy_ev -40883.33847

PM7_Dipole_Debye 9.63672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.137

PM7_LUMO_Energy_ev -5.83

PM7_COSMO_Area_square_ang 387.87

PM7_COSMO_Volue_cubic_ang 472.76

PM7_Electron_Affinity_ev 5.83

PM7_Ionization_Energy_ev 11.137

PM7_Energy_Gap_ev 5.307

PM7_Global_Hardness_ev 2.6535

PM7_Global_Softness_ev 0.3768607499528924

PM7_Chemical_Potential_ev -8.4835

PM7_Electronigativity_ev 8.4835

PM7_Back_Donation_Energy_ev -0.663375

PM7_Electrophilicity_ev 13.561291172036933

OPENEYE_Name ethyl 2-[5-[(2-cyanoquinolin-1-ium-4-yl)-methyl-amino]-2-methoxy-phenoxy]acetate

SMILES C(#N)c1cc(c2ccccc2[nH+]1)N(c3ccc(c(c3)OCC(=O)OCC)OC)C

Canonical_SMILES CCOC(=O)COc1cc(ccc1OC)N(c1cc(C#N)[nH+]c2c1cccc2)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/p+1/fC22H22N3O4/h24H/q+1

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/p+1

AuxInfo 1/1/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/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;2.614,2.0125,0;

Duplicates CHEMBL5194333_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194333_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194333_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194333_p7.sdf

Formula	C₂₂H₂₂N₃O₄
MW	392.43
InChIKey	BIQCTSDFGOMMES-ZFWBLXKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.24398
PSA	85.93
MR	110.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.21749
PM7_Total_Energy_ev	-4729.7379
PM7_Electronic_Energy_ev	-40883.33847
PM7_Dipole_Debye	9.63672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.137
PM7_LUMO_Energy_ev	-5.83
PM7_COSMO_Area_square_ang	387.87
PM7_COSMO_Volue_cubic_ang	472.76
PM7_Electron_Affinity_ev	5.83
PM7_Ionization_Energy_ev	11.137
PM7_Energy_Gap_ev	5.307
PM7_Global_Hardness_ev	2.6535
PM7_Global_Softness_ev	0.3768607499528924
PM7_Chemical_Potential_ev	-8.4835
PM7_Electronigativity_ev	8.4835
PM7_Back_Donation_Energy_ev	-0.663375
PM7_Electrophilicity_ev	13.561291172036933
OPENEYE_Name	ethyl 2-[5-[(2-cyanoquinolin-1-ium-4-yl)-methyl-amino]-2-methoxy-phenoxy]acetate
SMILES	C(#N)c1cc(c2ccccc2[nH+]1)N(c3ccc(c(c3)OCC(=O)OCC)OC)C
Canonical_SMILES	CCOC(=O)COc1cc(ccc1OC)N(c1cc(C#N)[nH+]c2c1cccc2)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/p+1/fC22H22N3O4/h24H/q+1
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/p+1
AuxInfo	1/1/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/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;2.614,2.0125,0;
Duplicates	CHEMBL5194333_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194333_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194333_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194333_p7.sdf