CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191110 (2533392)

Formula C₁₇H₁₈ClFN₂O₄S

MW 400.85

InChIKey VIMLZMSUGIFKBK-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 5.1185

PSA 92.88

MR 99.9999

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.58358

PM7_Total_Energy_ev -4793.86232

PM7_Electronic_Energy_ev -36171.75086

PM7_Dipole_Debye 8.74162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 379.31

PM7_COSMO_Volue_cubic_ang 437.98

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -5.217

PM7_Electronigativity_ev 5.217

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 3.442586516569694

OPENEYE_Name 5-chloro-~{N}-(2-ethoxy-5-fluoro-phenyl)-2-(ethylsulfonylamino)benzamide

SMILES c1cc(cc(c1NS(=O)(=O)CC)C(=O)Nc2cc(ccc2OCC)F)Cl

Canonical_SMILES CCOc1ccc(cc1NC(=O)c1cc(Cl)ccc1NS(=O)(=O)CC)F

InChI 1/C17H18ClFN2O4S/c1-3-25-16-8-6-12(19)10-15(16)20-17(22)13-9-11(18)5-7-14(13)21-26(23,24)4-2/h5-10,21H,3-4H2,1-2H3,(H,20,22)/f/h20H

InChI_3D 1S/C17H18ClFN2O4S/c1-3-25-16-8-6-12(19)10-15(16)20-17(22)13-9-11(18)5-7-14(13)21-26(23,24)4-2/h5-10,21H,3-4H2,1-2H3,(H,20,22)

AuxInfo 1/1/N:14,15,16,17,4,3,1,2,5,6,12,11,7,8,9,10,13,26,24,18,19,20,21,22,23,25/E:(23,24)/F:m/E:m/CRV:26.6/rA:44nCCCCCCCCCCCCCCCCCNNOOOOFSClHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d7;s6;s2d9;s3d6;s4d5;s7;;;s14;s15;s9s13;s8;d13;;;s10s16;s11;s17s19d21d22;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-.8675,.4975,0;5.1998,-.0063,0;5.1998,-1.0115,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-1.0115,0;.8675,.4975,0;;3.4648,-.0063,0;4.3323,.4912,0;4.3323,-1.5192,0;0,2.0104,0;1.7328,-.0038,0;2.6003,3.2412,0;-2.5981,-3.25,0;3.4663,2.7412,0;-1.7321,-2.75,0;2.5995,.495,0;0,-1.75,0;1.7313,-1.0038,0;-.366,-3.116,0;-1.366,-1.384,0;4.3323,2.2412,0;4.3323,-2.5192,0;-.866,-2.25,0;0,3.0104,0;-1.3001,.2469,0;5.6325,.2444,0;5.6336,-1.2602,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0311,-1.2602,0;2.3503,2.8082,0;2.8503,3.6742,0;2.1673,3.4912,0;-2.8481,-2.817,0;-2.3481,-3.683,0;-3.0311,-3.5,0;3.7163,3.1742,0;3.2163,2.3082,0;-1.4821,-3.183,0;-1.9821,-2.317,0;2.6003,.995,0;.433,-2,0;

Duplicates CHEMBL5191110

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191110.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191110.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191110.sdf

Formula	C₁₇H₁₈ClFN₂O₄S
MW	400.85
InChIKey	VIMLZMSUGIFKBK-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	5.1185
PSA	92.88
MR	99.9999
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.58358
PM7_Total_Energy_ev	-4793.86232
PM7_Electronic_Energy_ev	-36171.75086
PM7_Dipole_Debye	8.74162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	379.31
PM7_COSMO_Volue_cubic_ang	437.98
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-5.217
PM7_Electronigativity_ev	5.217
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	3.442586516569694
OPENEYE_Name	5-chloro-~{N}-(2-ethoxy-5-fluoro-phenyl)-2-(ethylsulfonylamino)benzamide
SMILES	c1cc(cc(c1NS(=O)(=O)CC)C(=O)Nc2cc(ccc2OCC)F)Cl
Canonical_SMILES	CCOc1ccc(cc1NC(=O)c1cc(Cl)ccc1NS(=O)(=O)CC)F
InChI	1/C17H18ClFN2O4S/c1-3-25-16-8-6-12(19)10-15(16)20-17(22)13-9-11(18)5-7-14(13)21-26(23,24)4-2/h5-10,21H,3-4H2,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C17H18ClFN2O4S/c1-3-25-16-8-6-12(19)10-15(16)20-17(22)13-9-11(18)5-7-14(13)21-26(23,24)4-2/h5-10,21H,3-4H2,1-2H3,(H,20,22)
AuxInfo	1/1/N:14,15,16,17,4,3,1,2,5,6,12,11,7,8,9,10,13,26,24,18,19,20,21,22,23,25/E:(23,24)/F:m/E:m/CRV:26.6/rA:44nCCCCCCCCCCCCCCCCCNNOOOOFSClHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d7;s6;s2d9;s3d6;s4d5;s7;;;s14;s15;s9s13;s8;d13;;;s10s16;s11;s17s19d21d22;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-.8675,.4975,0;5.1998,-.0063,0;5.1998,-1.0115,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-1.0115,0;.8675,.4975,0;;3.4648,-.0063,0;4.3323,.4912,0;4.3323,-1.5192,0;0,2.0104,0;1.7328,-.0038,0;2.6003,3.2412,0;-2.5981,-3.25,0;3.4663,2.7412,0;-1.7321,-2.75,0;2.5995,.495,0;0,-1.75,0;1.7313,-1.0038,0;-.366,-3.116,0;-1.366,-1.384,0;4.3323,2.2412,0;4.3323,-2.5192,0;-.866,-2.25,0;0,3.0104,0;-1.3001,.2469,0;5.6325,.2444,0;5.6336,-1.2602,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0311,-1.2602,0;2.3503,2.8082,0;2.8503,3.6742,0;2.1673,3.4912,0;-2.8481,-2.817,0;-2.3481,-3.683,0;-3.0311,-3.5,0;3.7163,3.1742,0;3.2163,2.3082,0;-1.4821,-3.183,0;-1.9821,-2.317,0;2.6003,.995,0;.433,-2,0;
Duplicates	CHEMBL5191110
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191110.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191110.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191110.sdf