CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195569 (2538299)

Formula C₂₃H₂₀ClN₃O₄

MW 437.88

InChIKey QLLUMKBVZSFIRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.47

logP 4.7047

PSA 74.94

MR 117.704

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.58438

PM7_Total_Energy_ev -5098.22851

PM7_Electronic_Energy_ev -40580.78967

PM7_Dipole_Debye 5.60434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 449.08

PM7_COSMO_Volue_cubic_ang 502.26

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 3.366674656655115

OPENEYE_Name [(~{Z})-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethylidene]amino] (~{E})-3-(3-chlorophenyl)prop-2-enoate

SMILES c1cc(cc(c1)Cl)C=CC(=O)ON=C(c2ccc3c(c2)OC(O3)(C)C)Cn4ccnc4

Canonical_SMILES O=C(/C=C/c1cccc(c1)Cl)O/N=C(/c1ccc2c(c1)OC(O2)(C)C)Cn1cncc1

InChI 1/C23H20ClN3O4/c1-23(2)29-20-8-7-17(13-21(20)30-23)19(14-27-11-10-25-15-27)26-31-22(28)9-6-16-4-3-5-18(24)12-16/h3-13,15H,14H2,1-2H3

InChI_3D 1S/C23H20ClN3O4/c1-23(2)29-20-8-7-17(13-21(20)30-23)19(14-27-11-10-25-15-27)26-31-22(28)9-6-16-4-3-5-18(24)12-16/h3-13,15H,14H2,1-2H3/b9-6+,26-19+

AuxInfo 1/0/N:21,22,1,2,5,16,3,4,17,8,9,7,6,23,10,12,11,15,18,13,14,19,20,31,24,25,26,27,28,29,30/E:(1,2)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d8;;s3d6;s2d7;s4;s6d13;d5s7;s12;w16;s11;s17;;s20;s20;s18;s8d10;w18;s9s10s23;d19;s13s20;s14s20;s19s25;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;/rC:-2.9793,9.5386,0;-2.9734,8.5386,0;1.3628,5.0497,0;2.2307,5.5577,0;-2.1103,10.0438,0;2.231,3.5461,0;-1.2383,8.5438,0;;-.3065,.9519,0;1.3131,.9519,0;1.3629,4.0439,0;-2.1073,8.0386,0;3.0988,5.0499,0;3.0989,4.0428,0;-1.2353,9.549,0;-2.1058,7.0386,0;-1.239,6.5399,0;.4976,3.5426,0;-1.2375,5.5399,0;4.6486,4.5465,0;5.9489,5.7178,0;5.3919,3.8775,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-2.1027,5.0386,0;4.0565,5.3611,0;4.0567,3.7317,0;-.3707,5.0413,0;-.3708,10.0515,0;-3.4134,9.7867,0;-3.4057,8.2873,0;.929,5.2984,0;2.2306,6.0577,0;-2.1132,10.5438,0;2.2307,3.0461,0;-.8053,8.2938,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-2.5384,6.788,0;-.8064,6.7906,0;5.6143,6.0893,0;6.2835,5.3463,0;6.3204,6.0524,0;5.7264,4.2492,0;5.0574,3.5059,0;5.7635,3.543,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates CHEMBL5195569

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195569.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195569.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195569.sdf

Formula	C₂₃H₂₀ClN₃O₄
MW	437.88
InChIKey	QLLUMKBVZSFIRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.47
logP	4.7047
PSA	74.94
MR	117.704
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.58438
PM7_Total_Energy_ev	-5098.22851
PM7_Electronic_Energy_ev	-40580.78967
PM7_Dipole_Debye	5.60434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	449.08
PM7_COSMO_Volue_cubic_ang	502.26
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	3.366674656655115
OPENEYE_Name	[(~{Z})-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethylidene]amino] (~{E})-3-(3-chlorophenyl)prop-2-enoate
SMILES	c1cc(cc(c1)Cl)C=CC(=O)ON=C(c2ccc3c(c2)OC(O3)(C)C)Cn4ccnc4
Canonical_SMILES	O=C(/C=C/c1cccc(c1)Cl)O/N=C(/c1ccc2c(c1)OC(O2)(C)C)Cn1cncc1
InChI	1/C23H20ClN3O4/c1-23(2)29-20-8-7-17(13-21(20)30-23)19(14-27-11-10-25-15-27)26-31-22(28)9-6-16-4-3-5-18(24)12-16/h3-13,15H,14H2,1-2H3
InChI_3D	1S/C23H20ClN3O4/c1-23(2)29-20-8-7-17(13-21(20)30-23)19(14-27-11-10-25-15-27)26-31-22(28)9-6-16-4-3-5-18(24)12-16/h3-13,15H,14H2,1-2H3/b9-6+,26-19+
AuxInfo	1/0/N:21,22,1,2,5,16,3,4,17,8,9,7,6,23,10,12,11,15,18,13,14,19,20,31,24,25,26,27,28,29,30/E:(1,2)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d8;;s3d6;s2d7;s4;s6d13;d5s7;s12;w16;s11;s17;;s20;s20;s18;s8d10;w18;s9s10s23;d19;s13s20;s14s20;s19s25;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;/rC:-2.9793,9.5386,0;-2.9734,8.5386,0;1.3628,5.0497,0;2.2307,5.5577,0;-2.1103,10.0438,0;2.231,3.5461,0;-1.2383,8.5438,0;;-.3065,.9519,0;1.3131,.9519,0;1.3629,4.0439,0;-2.1073,8.0386,0;3.0988,5.0499,0;3.0989,4.0428,0;-1.2353,9.549,0;-2.1058,7.0386,0;-1.239,6.5399,0;.4976,3.5426,0;-1.2375,5.5399,0;4.6486,4.5465,0;5.9489,5.7178,0;5.3919,3.8775,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-2.1027,5.0386,0;4.0565,5.3611,0;4.0567,3.7317,0;-.3707,5.0413,0;-.3708,10.0515,0;-3.4134,9.7867,0;-3.4057,8.2873,0;.929,5.2984,0;2.2306,6.0577,0;-2.1132,10.5438,0;2.2307,3.0461,0;-.8053,8.2938,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-2.5384,6.788,0;-.8064,6.7906,0;5.6143,6.0893,0;6.2835,5.3463,0;6.3204,6.0524,0;5.7264,4.2492,0;5.0574,3.5059,0;5.7635,3.543,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	CHEMBL5195569
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195569.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195569.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195569.sdf