CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190186 (2532360)

Formula C₁₆H₁₄Cl₂N₂O₃

MW 353.2

InChIKey YIJZDEFFFGKWAA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.66

logP 4.1654

PSA 59.92

MR 90.6142

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.38698

PM7_Total_Energy_ev -3944.32808

PM7_Electronic_Energy_ev -26154.634

PM7_Dipole_Debye 4.619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 361.57

PM7_COSMO_Volue_cubic_ang 386.36

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 3.2299924648786718

OPENEYE_Name ~{N}-[(~{E})-(2,4-dichlorophenyl)methyleneamino]-3,4-dimethoxy-benzamide

SMILES c1cc(c(cc1C(=O)NN=Cc2ccc(cc2Cl)Cl)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C(=O)N/N=C/c1ccc(cc1Cl)Cl

InChI 1/C16H14Cl2N2O3/c1-22-14-6-4-10(7-15(14)23-2)16(21)20-19-9-11-3-5-12(17)8-13(11)18/h3-9H,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H14Cl2N2O3/c1-22-14-6-4-10(7-15(14)23-2)16(21)20-19-9-11-3-5-12(17)8-13(11)18/h3-9H,1-2H3,(H,20,21)/b19-9+

AuxInfo 1/1/N:15,16,2,1,4,3,5,6,13,7,8,11,12,9,10,14,22,23,17,18,19,20,21/F:m/rA:37nCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s3;s5d9;s4d6;s6d8;s8;s7;;;w13;s14s17;d14;s9s15;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s18;/rC:;5.1925,-1.014,0;-.8675,.4975,0;6.0578,-1.5153,0;.8675,1.5027,0;6.9319,-.0164,0;.8675,.4975,0;5.1969,-.0088,0;-.8675,1.5027,0;0,2.0104,0;6.9275,-1.0216,0;6.0666,.4951,0;4.3316,.4925,0;1.7328,-.0038,0;-2.3886,3.3732,0;.866,3.5104,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;-2.3856,2.3732,0;0,3.0104,0;7.7905,-1.5267,0;6.071,1.4951,0;0,-.5,0;4.7587,-1.2627,0;-1.3001,.2469,0;6.0556,-2.0153,0;1.3012,1.7514,0;7.3667,.2304,0;4.3323,.9925,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.6003,.995,0;

Duplicates CHEMBL5190186

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190186.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190186.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190186.sdf

Formula	C₁₆H₁₄Cl₂N₂O₃
MW	353.2
InChIKey	YIJZDEFFFGKWAA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.66
logP	4.1654
PSA	59.92
MR	90.6142
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.38698
PM7_Total_Energy_ev	-3944.32808
PM7_Electronic_Energy_ev	-26154.634
PM7_Dipole_Debye	4.619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	361.57
PM7_COSMO_Volue_cubic_ang	386.36
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	3.2299924648786718
OPENEYE_Name	~{N}-[(~{E})-(2,4-dichlorophenyl)methyleneamino]-3,4-dimethoxy-benzamide
SMILES	c1cc(c(cc1C(=O)NN=Cc2ccc(cc2Cl)Cl)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C(=O)N/N=C/c1ccc(cc1Cl)Cl
InChI	1/C16H14Cl2N2O3/c1-22-14-6-4-10(7-15(14)23-2)16(21)20-19-9-11-3-5-12(17)8-13(11)18/h3-9H,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H14Cl2N2O3/c1-22-14-6-4-10(7-15(14)23-2)16(21)20-19-9-11-3-5-12(17)8-13(11)18/h3-9H,1-2H3,(H,20,21)/b19-9+
AuxInfo	1/1/N:15,16,2,1,4,3,5,6,13,7,8,11,12,9,10,14,22,23,17,18,19,20,21/F:m/rA:37nCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s3;s5d9;s4d6;s6d8;s8;s7;;;w13;s14s17;d14;s9s15;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s18;/rC:;5.1925,-1.014,0;-.8675,.4975,0;6.0578,-1.5153,0;.8675,1.5027,0;6.9319,-.0164,0;.8675,.4975,0;5.1969,-.0088,0;-.8675,1.5027,0;0,2.0104,0;6.9275,-1.0216,0;6.0666,.4951,0;4.3316,.4925,0;1.7328,-.0038,0;-2.3886,3.3732,0;.866,3.5104,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;-2.3856,2.3732,0;0,3.0104,0;7.7905,-1.5267,0;6.071,1.4951,0;0,-.5,0;4.7587,-1.2627,0;-1.3001,.2469,0;6.0556,-2.0153,0;1.3012,1.7514,0;7.3667,.2304,0;4.3323,.9925,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.6003,.995,0;
Duplicates	CHEMBL5190186
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190186.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190186.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190186.sdf