CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111544_s0 (12585)

Formula C₂₀H₁₇Cl₂NO₆

MW 438.26

InChIKey OQKIQDAOUNDFRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.8489

PSA 82.14

MR 109.918

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.51518

PM7_Total_Energy_ev -5176.64313

PM7_Electronic_Energy_ev -41821.75736

PM7_Dipole_Debye 0.57745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -1.73

PM7_COSMO_Area_square_ang 402.99

PM7_COSMO_Volue_cubic_ang 472.36

PM7_Electron_Affinity_ev 1.73

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 6.832

PM7_Global_Hardness_ev 3.416

PM7_Global_Softness_ev 0.2927400468384075

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -0.854

PM7_Electrophilicity_ev 3.876070843091335

OPENEYE_Name methyl (3~{S})-3-(4,7-dichloro-1,3-dioxo-isoindolin-2-yl)-3-(3,4-dimethoxyphenyl)propanoate

SMILES c1cc(c(cc1C(CC(=O)OC)N2C(=O)c3c(c(ccc3Cl)Cl)C2=O)OC)OC

Canonical_SMILES COC(=O)C[C@H](N1C(=O)c2c(C1=O)c(Cl)ccc2Cl)c1ccc(c(c1)OC)OC

InChI 1/C20H17Cl2NO6/c1-27-14-7-4-10(8-15(14)28-2)13(9-16(24)29-3)23-19(25)17-11(21)5-6-12(22)18(17)20(23)26/h4-8,13H,9H2,1-3H3

InChI_3D 1S/C20H17Cl2NO6/c1-27-14-7-4-10(8-15(14)28-2)13(9-16(24)29-3)23-19(25)17-11(21)5-6-12(22)18(17)20(23)26/h4-8,13H,9H2,1-3H3/t13-/m0/s1

AuxInfo 1/0/N:16,17,18,1,3,4,2,5,19,8,11,12,20,9,10,15,6,7,13,14,28,29,21,24,22,23,25,26,27/E:(5,6)(11,12)(17,18)(19,20)(21,22)(25,26)/rA:46cCCCCCCCCCCCCCCCCCCCCNOOOOOOClClHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s6;s1d5;s2;s5d9;s3d6;s4d7;s6;s7;;;;;s15;s8s19;s13s14s20;d13;d14;d15;s9s16;s10s17;s15s18;s11;s12;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:6.537,.3619,0;7.537,.3663,0;;0,-1.0058,0;6.5397,-1.3732,0;1.736,0,0;1.736,-1.0071,0;6.0358,-.5034,0;8.041,-.5034,0;7.5448,-1.3776,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-2.5035,0;9.5371,.3693,0;7.5475,-3.1097,0;5.902,-4.0034,0;5.0359,-1.5035,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;4.1699,-3.0035,0;9.0409,-.499,0;8.0462,-2.2429,0;5.902,-3.0034,0;.868,1.5079,0;.8674,-2.5037,0;6.2864,.7946,0;7.7858,.8001,0;-.4337,.2487,0;-.4327,-1.2564,0;6.2891,-1.8059,0;9.103,.6173,0;9.9712,.1212,0;9.7851,.8034,0;7.1141,-2.8603,0;7.9809,-3.359,0;7.2981,-3.5431,0;6.402,-4.0034,0;5.402,-4.0035,0;5.9021,-4.5034,0;4.5359,-1.5035,0;5.5359,-1.5035,0;5.0358,-.0035,0;

Duplicates CHEMBL111544_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111544_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111544_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111544_s0.sdf

Formula	C₂₀H₁₇Cl₂NO₆
MW	438.26
InChIKey	OQKIQDAOUNDFRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.8489
PSA	82.14
MR	109.918
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.51518
PM7_Total_Energy_ev	-5176.64313
PM7_Electronic_Energy_ev	-41821.75736
PM7_Dipole_Debye	0.57745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-1.73
PM7_COSMO_Area_square_ang	402.99
PM7_COSMO_Volue_cubic_ang	472.36
PM7_Electron_Affinity_ev	1.73
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	6.832
PM7_Global_Hardness_ev	3.416
PM7_Global_Softness_ev	0.2927400468384075
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-0.854
PM7_Electrophilicity_ev	3.876070843091335
OPENEYE_Name	methyl (3~{S})-3-(4,7-dichloro-1,3-dioxo-isoindolin-2-yl)-3-(3,4-dimethoxyphenyl)propanoate
SMILES	c1cc(c(cc1C(CC(=O)OC)N2C(=O)c3c(c(ccc3Cl)Cl)C2=O)OC)OC
Canonical_SMILES	COC(=O)C[C@H](N1C(=O)c2c(C1=O)c(Cl)ccc2Cl)c1ccc(c(c1)OC)OC
InChI	1/C20H17Cl2NO6/c1-27-14-7-4-10(8-15(14)28-2)13(9-16(24)29-3)23-19(25)17-11(21)5-6-12(22)18(17)20(23)26/h4-8,13H,9H2,1-3H3
InChI_3D	1S/C20H17Cl2NO6/c1-27-14-7-4-10(8-15(14)28-2)13(9-16(24)29-3)23-19(25)17-11(21)5-6-12(22)18(17)20(23)26/h4-8,13H,9H2,1-3H3/t13-/m0/s1
AuxInfo	1/0/N:16,17,18,1,3,4,2,5,19,8,11,12,20,9,10,15,6,7,13,14,28,29,21,24,22,23,25,26,27/E:(5,6)(11,12)(17,18)(19,20)(21,22)(25,26)/rA:46cCCCCCCCCCCCCCCCCCCCCNOOOOOOClClHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s6;s1d5;s2;s5d9;s3d6;s4d7;s6;s7;;;;;s15;s8s19;s13s14s20;d13;d14;d15;s9s16;s10s17;s15s18;s11;s12;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:6.537,.3619,0;7.537,.3663,0;;0,-1.0058,0;6.5397,-1.3732,0;1.736,0,0;1.736,-1.0071,0;6.0358,-.5034,0;8.041,-.5034,0;7.5448,-1.3776,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-2.5035,0;9.5371,.3693,0;7.5475,-3.1097,0;5.902,-4.0034,0;5.0359,-1.5035,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;4.1699,-3.0035,0;9.0409,-.499,0;8.0462,-2.2429,0;5.902,-3.0034,0;.868,1.5079,0;.8674,-2.5037,0;6.2864,.7946,0;7.7858,.8001,0;-.4337,.2487,0;-.4327,-1.2564,0;6.2891,-1.8059,0;9.103,.6173,0;9.9712,.1212,0;9.7851,.8034,0;7.1141,-2.8603,0;7.9809,-3.359,0;7.2981,-3.5431,0;6.402,-4.0034,0;5.402,-4.0035,0;5.9021,-4.5034,0;4.5359,-1.5035,0;5.5359,-1.5035,0;5.0358,-.0035,0;
Duplicates	CHEMBL111544_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111544_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111544_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111544_s0.sdf