CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196842 (2539683)

Formula C₁₁H₉Cl₂N₃O₃

MW 302.12

InChIKey LYONUXCJVCIMDE-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.7753

PSA 77.25

MR 69.6097

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.53801

PM7_Total_Energy_ev -3447.73426

PM7_Electronic_Energy_ev -20843.10055

PM7_Dipole_Debye 5.15616

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.87

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 290.73

PM7_COSMO_Volue_cubic_ang 314.48

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 9.87

PM7_Energy_Gap_ev 8.755

PM7_Global_Hardness_ev 4.3775

PM7_Global_Softness_ev 0.2284408909194746

PM7_Chemical_Potential_ev -5.4925

PM7_Electronigativity_ev 5.4925

PM7_Back_Donation_Energy_ev -1.094375

PM7_Electrophilicity_ev 3.4457517133066817

OPENEYE_Name 2-(2,4-dichlorophenoxy)-~{N}-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

SMILES c1cc(cc(c1OCC(=O)Nc2c(non2)C)Cl)Cl

Canonical_SMILES O=C(Nc1nonc1C)COc1ccc(cc1Cl)Cl

InChI 1/C11H9Cl2N3O3/c1-6-11(16-19-15-6)14-10(17)5-18-9-3-2-7(12)4-8(9)13/h2-4H,5H2,1H3,(H,14,16,17)/f/h14H

InChI_3D 1S/C11H9Cl2N3O3/c1-6-11(16-19-15-6)14-10(17)5-18-9-3-2-7(12)4-8(9)13/h2-4H,5H2,1H3,(H,14,16,17)

AuxInfo 1/1/N:10,2,1,3,11,7,5,6,4,9,8,18,19,14,12,13,15,17,16/F:m/rA:28nCCCCCCCCCCCNNNOOOClClHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;;s7;s9;d7;d8;s8s9;d9;s12s13;s4s11;s5;s6;s1;s2;s3;s10;s10;s10;s11;s11;s14;/rC:2.3486,-3.3398,0;1.9407,-4.2529,0;3.5229,-4.9651,0;3.3487,-3.2389,0;2.5228,-5.0661,0;3.941,-4.0511,0;;1.0015,0,0;2.583,-.7064,0;-.5888,-.8082,0;3.1698,-1.5161,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;2.9908,.2067,0;.5008,1.5426,0;3.7566,-2.3258,0;2.1109,-5.9773,0;4.9359,-3.9507,0;2.0558,-2.9345,0;1.4432,-4.3031,0;3.8139,-5.3717,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;3.5746,-1.2227,0;2.7649,-1.8095,0;1.3844,-1.2663,0;

Duplicates CHEMBL5196842

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196842.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196842.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196842.sdf

Formula	C₁₁H₉Cl₂N₃O₃
MW	302.12
InChIKey	LYONUXCJVCIMDE-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.7753
PSA	77.25
MR	69.6097
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.53801
PM7_Total_Energy_ev	-3447.73426
PM7_Electronic_Energy_ev	-20843.10055
PM7_Dipole_Debye	5.15616
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.87
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	290.73
PM7_COSMO_Volue_cubic_ang	314.48
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	9.87
PM7_Energy_Gap_ev	8.755
PM7_Global_Hardness_ev	4.3775
PM7_Global_Softness_ev	0.2284408909194746
PM7_Chemical_Potential_ev	-5.4925
PM7_Electronigativity_ev	5.4925
PM7_Back_Donation_Energy_ev	-1.094375
PM7_Electrophilicity_ev	3.4457517133066817
OPENEYE_Name	2-(2,4-dichlorophenoxy)-~{N}-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
SMILES	c1cc(cc(c1OCC(=O)Nc2c(non2)C)Cl)Cl
Canonical_SMILES	O=C(Nc1nonc1C)COc1ccc(cc1Cl)Cl
InChI	1/C11H9Cl2N3O3/c1-6-11(16-19-15-6)14-10(17)5-18-9-3-2-7(12)4-8(9)13/h2-4H,5H2,1H3,(H,14,16,17)/f/h14H
InChI_3D	1S/C11H9Cl2N3O3/c1-6-11(16-19-15-6)14-10(17)5-18-9-3-2-7(12)4-8(9)13/h2-4H,5H2,1H3,(H,14,16,17)
AuxInfo	1/1/N:10,2,1,3,11,7,5,6,4,9,8,18,19,14,12,13,15,17,16/F:m/rA:28nCCCCCCCCCCCNNNOOOClClHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;;s7;s9;d7;d8;s8s9;d9;s12s13;s4s11;s5;s6;s1;s2;s3;s10;s10;s10;s11;s11;s14;/rC:2.3486,-3.3398,0;1.9407,-4.2529,0;3.5229,-4.9651,0;3.3487,-3.2389,0;2.5228,-5.0661,0;3.941,-4.0511,0;;1.0015,0,0;2.583,-.7064,0;-.5888,-.8082,0;3.1698,-1.5161,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;2.9908,.2067,0;.5008,1.5426,0;3.7566,-2.3258,0;2.1109,-5.9773,0;4.9359,-3.9507,0;2.0558,-2.9345,0;1.4432,-4.3031,0;3.8139,-5.3717,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;3.5746,-1.2227,0;2.7649,-1.8095,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5196842
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196842.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196842.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196842.sdf