CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194469 (2537080)

Formula C₁₇H₁₉Cl₂N₃O₄S

MW 432.32

InChIKey QTUUSQLOSMOHLV-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 4.4193

PSA 98.67

MR 104.879

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.64923

PM7_Total_Energy_ev -4793.95976

PM7_Electronic_Energy_ev -37847.37176

PM7_Dipole_Debye 6.91247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 388.92

PM7_COSMO_Volue_cubic_ang 461.03

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -5.2115

PM7_Electronigativity_ev 5.2115

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 3.3928460024984384

OPENEYE_Name 2-(2,4-dichlorophenoxy)-~{N}-[2-(1,1-dioxothian-4-yl)-5-methyl-pyrazol-3-yl]acetamide

SMILES c1cc(cc(c1OCC(=O)Nc2cc(nn2C3CCS(=O)(=O)CC3)C)Cl)Cl

Canonical_SMILES O=C(Nc1cc(nn1C1CCS(=O)(=O)CC1)C)COc1ccc(cc1Cl)Cl

InChI 1/C17H19Cl2N3O4S/c1-11-8-16(22(21-11)13-4-6-27(24,25)7-5-13)20-17(23)10-26-15-3-2-12(18)9-14(15)19/h2-3,8-9,13H,4-7,10H2,1H3,(H,20,23)/f/h20H

InChI_3D 1S/C17H19Cl2N3O4S/c1-11-8-16(22(21-11)13-4-6-27(24,25)7-5-13)20-17(23)10-26-15-3-2-12(18)9-14(15)19/h2-3,8-9,13H,4-7,10H2,1H3,(H,20,23)

AuxInfo 1/1/N:16,2,1,11,12,13,14,4,3,17,8,6,15,7,5,9,10,26,27,20,18,19,21,22,23,24,25/E:(4,5)(6,7)(24,25)/F:m/E:m/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCNNNOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4;d4;;;;s11;s12;s11s12;s8;s10;d8;s9s15s18;s9s10;d10;;;s5s17;s13s14d22d23;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s20;/rC:3.756,-2.3199,0;4.7507,-2.2165,0;4.935,-3.9418,0;;3.3487,-3.2389,0;5.3422,-3.0228,0;3.9362,-4.0545,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;3.9776,1.4501,0;2.5084,2.373,0;4.5123,2.3013,0;3.0431,3.2242,0;2.9784,1.4902,0;-1.2577,1.2604,0;1.7673,-2.5325,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;5.0002,3.4975,0;3.909,4.183,0;2.3541,-3.3422,0;4.0478,3.1926,0;6.3364,-2.9151,0;3.531,-4.9688,0;3.462,-1.9155,0;4.9532,-1.7594,0;5.2308,-4.345,0;-.2944,-.4041,0;3.8716,.9615,0;4.4406,1.2612,0;2.1373,2.7081,0;2.1143,2.0653,0;4.8824,1.9651,0;4.9083,2.6066,0;3.1463,3.7134,0;2.5796,3.4117,0;3.0463,.9949,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.3624,-2.8259,0;2.1721,-2.2391,0;2.0856,-.7581,0;

Duplicates CHEMBL5194469

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194469.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194469.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194469.sdf

Formula	C₁₇H₁₉Cl₂N₃O₄S
MW	432.32
InChIKey	QTUUSQLOSMOHLV-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	4.4193
PSA	98.67
MR	104.879
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.64923
PM7_Total_Energy_ev	-4793.95976
PM7_Electronic_Energy_ev	-37847.37176
PM7_Dipole_Debye	6.91247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	388.92
PM7_COSMO_Volue_cubic_ang	461.03
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-5.2115
PM7_Electronigativity_ev	5.2115
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	3.3928460024984384
OPENEYE_Name	2-(2,4-dichlorophenoxy)-~{N}-[2-(1,1-dioxothian-4-yl)-5-methyl-pyrazol-3-yl]acetamide
SMILES	c1cc(cc(c1OCC(=O)Nc2cc(nn2C3CCS(=O)(=O)CC3)C)Cl)Cl
Canonical_SMILES	O=C(Nc1cc(nn1C1CCS(=O)(=O)CC1)C)COc1ccc(cc1Cl)Cl
InChI	1/C17H19Cl2N3O4S/c1-11-8-16(22(21-11)13-4-6-27(24,25)7-5-13)20-17(23)10-26-15-3-2-12(18)9-14(15)19/h2-3,8-9,13H,4-7,10H2,1H3,(H,20,23)/f/h20H
InChI_3D	1S/C17H19Cl2N3O4S/c1-11-8-16(22(21-11)13-4-6-27(24,25)7-5-13)20-17(23)10-26-15-3-2-12(18)9-14(15)19/h2-3,8-9,13H,4-7,10H2,1H3,(H,20,23)
AuxInfo	1/1/N:16,2,1,11,12,13,14,4,3,17,8,6,15,7,5,9,10,26,27,20,18,19,21,22,23,24,25/E:(4,5)(6,7)(24,25)/F:m/E:m/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCNNNOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4;d4;;;;s11;s12;s11s12;s8;s10;d8;s9s15s18;s9s10;d10;;;s5s17;s13s14d22d23;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s20;/rC:3.756,-2.3199,0;4.7507,-2.2165,0;4.935,-3.9418,0;;3.3487,-3.2389,0;5.3422,-3.0228,0;3.9362,-4.0545,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;3.9776,1.4501,0;2.5084,2.373,0;4.5123,2.3013,0;3.0431,3.2242,0;2.9784,1.4902,0;-1.2577,1.2604,0;1.7673,-2.5325,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;5.0002,3.4975,0;3.909,4.183,0;2.3541,-3.3422,0;4.0478,3.1926,0;6.3364,-2.9151,0;3.531,-4.9688,0;3.462,-1.9155,0;4.9532,-1.7594,0;5.2308,-4.345,0;-.2944,-.4041,0;3.8716,.9615,0;4.4406,1.2612,0;2.1373,2.7081,0;2.1143,2.0653,0;4.8824,1.9651,0;4.9083,2.6066,0;3.1463,3.7134,0;2.5796,3.4117,0;3.0463,.9949,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.3624,-2.8259,0;2.1721,-2.2391,0;2.0856,-.7581,0;
Duplicates	CHEMBL5194469
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194469.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194469.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194469.sdf