CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198927_s0 (2541879)

Formula C₁₉H₂₀Cl₂N₂O₆

MW 443.28

InChIKey MKCLQGNEPSWOPX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 2.6605

PSA 102.01

MR 110.817

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.62244

PM7_Total_Energy_ev -5280.69271

PM7_Electronic_Energy_ev -40529.52486

PM7_Dipole_Debye 3.03812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -2.06

PM7_COSMO_Area_square_ang 434.23

PM7_COSMO_Volue_cubic_ang 493.43

PM7_Electron_Affinity_ev 2.06

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 6.587

PM7_Global_Hardness_ev 3.2935

PM7_Global_Softness_ev 0.3036283588887202

PM7_Chemical_Potential_ev -5.3535

PM7_Electronigativity_ev 5.3535

PM7_Back_Donation_Energy_ev -0.823375

PM7_Electrophilicity_ev 4.350988651890087

OPENEYE_Name [2-(4-methoxyanilino)-2-oxo-ethyl] (2~{S})-2-(3,4-dichloro-2,5-dioxo-pyrrol-1-yl)-4-methyl-pentanoate

SMILES c1cc(ccc1NC(=O)COC(=O)C(CC(C)C)N2C(=O)C(=C(C2=O)Cl)Cl)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)COC(=O)[C@@H](N1C(=O)C(=C(C1=O)Cl)Cl)CC(C)C

InChI 1/C19H20Cl2N2O6/c1-10(2)8-13(23-17(25)15(20)16(21)18(23)26)19(27)29-9-14(24)22-11-4-6-12(28-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,22,24)/f/h22H

InChI_3D 1S/C19H20Cl2N2O6/c1-10(2)8-13(23-17(25)15(20)16(21)18(23)26)19(27)29-9-14(24)22-11-4-6-12(28-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,22,24)/t13-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,17,16,19,5,6,18,11,7,8,9,10,12,28,29,21,20,24,22,23,25,26,27/E:(1,2)(4,5)(6,7)(15,16)(17,18)(20,21)(25,26)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;;;;;s11;;s12s17;s13s14s17;s9s10s18;s5s11;d9;d10;d11;d12;s6s15;s12s16;s7;s8;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;/rC:-2.1098,8.7861,0;-.3748,8.7888,0;-2.1114,9.7913,0;-.3764,9.794,0;-1.2416,8.2899,0;-1.2446,10.3003,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3732,6.7913,0;.4966,4.2926,0;-1.5034,4.2895,0;-2.5019,3.288,0;-2.113,11.799,0;-.3717,5.7913,0;-.5019,3.2911,0;.4981,3.2926,0;-1.5019,3.2895,0;.5008,1.5426,0;-1.24,7.2899,0;-1.2577,1.2604,0;2.2648,1.2595,0;.492,7.2926,0;1.3619,4.7939,0;-1.2462,11.3003,0;-.3702,4.7913,0;-.5888,-.8082,0;1.5883,-.8097,0;-2.5421,8.5348,0;.0582,8.5388,0;-2.5455,10.0394,0;.057,10.0434,0;-1.0034,4.2903,0;-2.0034,4.2888,0;-1.5042,4.7895,0;-2.5026,3.788,0;-2.5011,2.788,0;-3.0019,3.2872,0;-2.3623,11.3656,0;-1.8636,12.2324,0;-2.5463,12.0484,0;.1283,5.792,0;-.8717,5.7905,0;-.5026,3.7911,0;-.5011,2.7911,0;.9981,3.2934,0;-1.5011,2.7895,0;-1.6727,7.0393,0;

Duplicates CHEMBL5198927_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198927_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198927_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198927_s0.sdf

Formula	C₁₉H₂₀Cl₂N₂O₆
MW	443.28
InChIKey	MKCLQGNEPSWOPX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	2.6605
PSA	102.01
MR	110.817
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.62244
PM7_Total_Energy_ev	-5280.69271
PM7_Electronic_Energy_ev	-40529.52486
PM7_Dipole_Debye	3.03812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-2.06
PM7_COSMO_Area_square_ang	434.23
PM7_COSMO_Volue_cubic_ang	493.43
PM7_Electron_Affinity_ev	2.06
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	6.587
PM7_Global_Hardness_ev	3.2935
PM7_Global_Softness_ev	0.3036283588887202
PM7_Chemical_Potential_ev	-5.3535
PM7_Electronigativity_ev	5.3535
PM7_Back_Donation_Energy_ev	-0.823375
PM7_Electrophilicity_ev	4.350988651890087
OPENEYE_Name	[2-(4-methoxyanilino)-2-oxo-ethyl] (2~{S})-2-(3,4-dichloro-2,5-dioxo-pyrrol-1-yl)-4-methyl-pentanoate
SMILES	c1cc(ccc1NC(=O)COC(=O)C(CC(C)C)N2C(=O)C(=C(C2=O)Cl)Cl)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)COC(=O)[C@@H](N1C(=O)C(=C(C1=O)Cl)Cl)CC(C)C
InChI	1/C19H20Cl2N2O6/c1-10(2)8-13(23-17(25)15(20)16(21)18(23)26)19(27)29-9-14(24)22-11-4-6-12(28-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,22,24)/f/h22H
InChI_3D	1S/C19H20Cl2N2O6/c1-10(2)8-13(23-17(25)15(20)16(21)18(23)26)19(27)29-9-14(24)22-11-4-6-12(28-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,22,24)/t13-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,17,16,19,5,6,18,11,7,8,9,10,12,28,29,21,20,24,22,23,25,26,27/E:(1,2)(4,5)(6,7)(15,16)(17,18)(20,21)(25,26)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;;;;;s11;;s12s17;s13s14s17;s9s10s18;s5s11;d9;d10;d11;d12;s6s15;s12s16;s7;s8;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;/rC:-2.1098,8.7861,0;-.3748,8.7888,0;-2.1114,9.7913,0;-.3764,9.794,0;-1.2416,8.2899,0;-1.2446,10.3003,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3732,6.7913,0;.4966,4.2926,0;-1.5034,4.2895,0;-2.5019,3.288,0;-2.113,11.799,0;-.3717,5.7913,0;-.5019,3.2911,0;.4981,3.2926,0;-1.5019,3.2895,0;.5008,1.5426,0;-1.24,7.2899,0;-1.2577,1.2604,0;2.2648,1.2595,0;.492,7.2926,0;1.3619,4.7939,0;-1.2462,11.3003,0;-.3702,4.7913,0;-.5888,-.8082,0;1.5883,-.8097,0;-2.5421,8.5348,0;.0582,8.5388,0;-2.5455,10.0394,0;.057,10.0434,0;-1.0034,4.2903,0;-2.0034,4.2888,0;-1.5042,4.7895,0;-2.5026,3.788,0;-2.5011,2.788,0;-3.0019,3.2872,0;-2.3623,11.3656,0;-1.8636,12.2324,0;-2.5463,12.0484,0;.1283,5.792,0;-.8717,5.7905,0;-.5026,3.7911,0;-.5011,2.7911,0;.9981,3.2934,0;-1.5011,2.7895,0;-1.6727,7.0393,0;
Duplicates	CHEMBL5198927_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198927_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198927_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198927_s0.sdf