CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188161 (2530110)

Formula C₁₅H₁₂Cl₂N₂O₃

MW 339.18

InChIKey LETODSGZYCODEQ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 35

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 4.91

logP 3.8624

PSA 70.92

MR 86.1452

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.82939

PM7_Total_Energy_ev -3794.79682

PM7_Electronic_Energy_ev -24028.6989

PM7_Dipole_Debye 4.88336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -1.165

PM7_COSMO_Area_square_ang 342.41

PM7_COSMO_Volue_cubic_ang 364.39

PM7_Electron_Affinity_ev 1.165

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -5.1645

PM7_Electronigativity_ev 5.1645

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 3.3344243342917865

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

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

Canonical_SMILES COc1ccc(cc1O)C(=O)N/N=C/c1ccc(cc1Cl)Cl

InChI 1/C15H12Cl2N2O3/c1-22-14-5-3-9(6-13(14)20)15(21)19-18-8-10-2-4-11(16)7-12(10)17/h2-8,20H,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C15H12Cl2N2O3/c1-22-14-5-3-9(6-13(14)20)15(21)19-18-8-10-2-4-11(16)7-12(10)17/h2-8,20H,1H3,(H,19,21)/b18-8+

AuxInfo 1/1/N:15,2,1,4,3,5,6,13,7,8,11,12,10,9,14,21,22,16,17,19,18,20/F:m/rA:34nCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s3;s5d9;s4d6;s6d8;s8;s7;;w13;s14s16;d14;s10;s9s15;s11;s12;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s17;s19;/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;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-2.3856,2.3732,0;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;2.6003,.995,0;.433,3.2604,0;

Duplicates CHEMBL5188161

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188161.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188161.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188161.sdf

Formula	C₁₅H₁₂Cl₂N₂O₃
MW	339.18
InChIKey	LETODSGZYCODEQ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	35
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	4.91
logP	3.8624
PSA	70.92
MR	86.1452
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.82939
PM7_Total_Energy_ev	-3794.79682
PM7_Electronic_Energy_ev	-24028.6989
PM7_Dipole_Debye	4.88336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-1.165
PM7_COSMO_Area_square_ang	342.41
PM7_COSMO_Volue_cubic_ang	364.39
PM7_Electron_Affinity_ev	1.165
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-5.1645
PM7_Electronigativity_ev	5.1645
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	3.3344243342917865
OPENEYE_Name	~{N}-[(~{E})-(2,4-dichlorophenyl)methyleneamino]-3-hydroxy-4-methoxy-benzamide
SMILES	c1cc(c(cc1C(=O)NN=Cc2ccc(cc2Cl)Cl)O)OC
Canonical_SMILES	COc1ccc(cc1O)C(=O)N/N=C/c1ccc(cc1Cl)Cl
InChI	1/C15H12Cl2N2O3/c1-22-14-5-3-9(6-13(14)20)15(21)19-18-8-10-2-4-11(16)7-12(10)17/h2-8,20H,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C15H12Cl2N2O3/c1-22-14-5-3-9(6-13(14)20)15(21)19-18-8-10-2-4-11(16)7-12(10)17/h2-8,20H,1H3,(H,19,21)/b18-8+
AuxInfo	1/1/N:15,2,1,4,3,5,6,13,7,8,11,12,10,9,14,21,22,16,17,19,18,20/F:m/rA:34nCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s3;s5d9;s4d6;s6d8;s8;s7;;w13;s14s16;d14;s10;s9s15;s11;s12;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s17;s19;/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;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-2.3856,2.3732,0;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;2.6003,.995,0;.433,3.2604,0;
Duplicates	CHEMBL5188161
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188161.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188161.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188161.sdf