CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186214 (2528045)

Formula C₁₂H₁₀Cl₂N₂O₂

MW 285.13

InChIKey OAWJJXJGUNZYKW-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.1552

PSA 65.72

MR 71.9634

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.01859

PM7_Total_Energy_ev -3106.01744

PM7_Electronic_Energy_ev -19257.49827

PM7_Dipole_Debye 8.06669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 273.35

PM7_COSMO_Volue_cubic_ang 309.55

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 2.927961026378297

OPENEYE_Name 5-[2-(3,5-dichlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione

SMILES c1c(cc(cc1Cl)Cl)CCc2c[nH]c(=O)c(=O)[nH]2

Canonical_SMILES Clc1cc(CCc2c[nH]c(=O)c(=O)[nH]2)cc(c1)Cl

InChI 1/C12H10Cl2N2O2/c13-8-3-7(4-9(14)5-8)1-2-10-6-15-11(17)12(18)16-10/h3-6H,1-2H2,(H,15,17)(H,16,18)/f/h15-16H

InChI_3D 1S/C12H10Cl2N2O2/c13-8-3-7(4-9(14)5-8)1-2-10-6-15-11(17)12(18)16-10/h3-6H,1-2H2,(H,15,17)(H,16,18)

AuxInfo 1/1/N:11,12,1,2,3,7,4,5,6,8,9,10,17,18,13,14,15,16/E:(3,4)(8,9)(13,14)/F:m/E:m/rA:28nCCCCCCCCCCCCNNOOClClHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;s9;s4;s8s11;s7s9;s8s10;d9;d10;s5;s6;s1;s2;s3;s7;s11;s11;s12;s12;s13;s14;/rC:-2.6067,3.4976,0;-3.4722,1.9937,0;-4.3419,3.495,0;-2.6024,2.4976,0;-3.4721,3.9989,0;-4.3464,2.4899,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-3.472,4.9989,0;-5.2117,1.9887,0;-2.1741,3.7482,0;-3.47,1.4937,0;-4.7745,3.7457,0;-.4327,-.2506,0;-1.4862,2.4338,0;-1.9837,1.5664,0;-1.1162,1.0689,0;-.6187,1.9363,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates CHEMBL5186214

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186214.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186214.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186214.sdf

Formula	C₁₂H₁₀Cl₂N₂O₂
MW	285.13
InChIKey	OAWJJXJGUNZYKW-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.1552
PSA	65.72
MR	71.9634
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.01859
PM7_Total_Energy_ev	-3106.01744
PM7_Electronic_Energy_ev	-19257.49827
PM7_Dipole_Debye	8.06669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	273.35
PM7_COSMO_Volue_cubic_ang	309.55
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	2.927961026378297
OPENEYE_Name	5-[2-(3,5-dichlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione
SMILES	c1c(cc(cc1Cl)Cl)CCc2c[nH]c(=O)c(=O)[nH]2
Canonical_SMILES	Clc1cc(CCc2c[nH]c(=O)c(=O)[nH]2)cc(c1)Cl
InChI	1/C12H10Cl2N2O2/c13-8-3-7(4-9(14)5-8)1-2-10-6-15-11(17)12(18)16-10/h3-6H,1-2H2,(H,15,17)(H,16,18)/f/h15-16H
InChI_3D	1S/C12H10Cl2N2O2/c13-8-3-7(4-9(14)5-8)1-2-10-6-15-11(17)12(18)16-10/h3-6H,1-2H2,(H,15,17)(H,16,18)
AuxInfo	1/1/N:11,12,1,2,3,7,4,5,6,8,9,10,17,18,13,14,15,16/E:(3,4)(8,9)(13,14)/F:m/E:m/rA:28nCCCCCCCCCCCCNNOOClClHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;s9;s4;s8s11;s7s9;s8s10;d9;d10;s5;s6;s1;s2;s3;s7;s11;s11;s12;s12;s13;s14;/rC:-2.6067,3.4976,0;-3.4722,1.9937,0;-4.3419,3.495,0;-2.6024,2.4976,0;-3.4721,3.9989,0;-4.3464,2.4899,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-3.472,4.9989,0;-5.2117,1.9887,0;-2.1741,3.7482,0;-3.47,1.4937,0;-4.7745,3.7457,0;-.4327,-.2506,0;-1.4862,2.4338,0;-1.9837,1.5664,0;-1.1162,1.0689,0;-.6187,1.9363,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	CHEMBL5186214
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186214.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186214.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186214.sdf