CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195160 (2537845)

Formula C₁₈H₁₈F₂N₂O₄S

MW 396.41

InChIKey NWQYHNJNDPEQRD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

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 3.26

logP 4.7467

PSA 92.88

MR 97.6409

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.18688

PM7_Total_Energy_ev -5114.263

PM7_Electronic_Energy_ev -38793.5255

PM7_Dipole_Debye 9.2556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 361.93

PM7_COSMO_Volue_cubic_ang 443.16

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -5.232

PM7_Electronigativity_ev 5.232

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 3.470312373225152

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

SMILES c1cc(cc(c1NS(=O)(=O)C2CC2)C(=O)Nc3cc(ccc3OCC)F)F

Canonical_SMILES CCOc1ccc(cc1NC(=O)c1cc(F)ccc1NS(=O)(=O)C1CC1)F

InChI 1/C18H18F2N2O4S/c1-2-26-17-8-4-12(20)10-16(17)21-18(23)14-9-11(19)3-7-15(14)22-27(24,25)13-5-6-13/h3-4,7-10,13,22H,2,5-6H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C18H18F2N2O4S/c1-2-26-17-8-4-12(20)10-16(17)21-18(23)14-9-11(19)3-7-15(14)22-27(24,25)13-5-6-13/h3-4,7-10,13,22H,2,5-6H2,1H3,(H,21,23)

AuxInfo 1/1/N:17,18,3,4,14,15,1,2,5,6,11,12,16,7,8,9,10,13,25,26,19,20,21,22,23,24,27/E:(5,6)(24,25)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCNNOOOOFFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d7;s6;s2d9;s3d5;s4d6;s7;;s14;s14s15;;s17;s9s13;s8;d13;;;s10s18;s11;s12;s16s20d22d23;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;5.1998,-.0063,0;-.8675,1.5027,0;5.1998,-1.0115,0;.8675,1.5027,0;3.4648,-1.0115,0;.8675,.4975,0;;3.4648,-.0063,0;4.3323,.4912,0;0,2.0104,0;4.3323,-1.5192,0;1.7328,-.0038,0;-2.0396,-4.0667,0;-3.0245,-3.8934,0;-2.3816,-3.125,0;2.6003,3.2412,0;3.4663,2.7412,0;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;0,3.0104,0;4.3323,-2.5192,0;-.866,-2.25,0;-1.3001,.2469,0;5.6325,.2444,0;-1.3012,1.7514,0;5.6336,-1.2602,0;1.3012,1.7514,0;3.0311,-1.2602,0;-2.0396,-4.5667,0;-1.5472,-3.9801,0;-3.4577,-3.6439,0;-3.1951,-4.3634,0;-2.7032,-2.7422,0;2.3503,2.8082,0;2.8503,3.6742,0;2.1673,3.4912,0;3.7163,3.1742,0;3.2163,2.3082,0;2.6003,.995,0;.433,-2,0;

Duplicates CHEMBL5195160

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195160.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195160.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195160.sdf

Formula	C₁₈H₁₈F₂N₂O₄S
MW	396.41
InChIKey	NWQYHNJNDPEQRD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
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	3.26
logP	4.7467
PSA	92.88
MR	97.6409
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.18688
PM7_Total_Energy_ev	-5114.263
PM7_Electronic_Energy_ev	-38793.5255
PM7_Dipole_Debye	9.2556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	361.93
PM7_COSMO_Volue_cubic_ang	443.16
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-5.232
PM7_Electronigativity_ev	5.232
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	3.470312373225152
OPENEYE_Name	2-(cyclopropylsulfonylamino)-~{N}-(2-ethoxy-5-fluoro-phenyl)-5-fluoro-benzamide
SMILES	c1cc(cc(c1NS(=O)(=O)C2CC2)C(=O)Nc3cc(ccc3OCC)F)F
Canonical_SMILES	CCOc1ccc(cc1NC(=O)c1cc(F)ccc1NS(=O)(=O)C1CC1)F
InChI	1/C18H18F2N2O4S/c1-2-26-17-8-4-12(20)10-16(17)21-18(23)14-9-11(19)3-7-15(14)22-27(24,25)13-5-6-13/h3-4,7-10,13,22H,2,5-6H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C18H18F2N2O4S/c1-2-26-17-8-4-12(20)10-16(17)21-18(23)14-9-11(19)3-7-15(14)22-27(24,25)13-5-6-13/h3-4,7-10,13,22H,2,5-6H2,1H3,(H,21,23)
AuxInfo	1/1/N:17,18,3,4,14,15,1,2,5,6,11,12,16,7,8,9,10,13,25,26,19,20,21,22,23,24,27/E:(5,6)(24,25)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCNNOOOOFFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d7;s6;s2d9;s3d5;s4d6;s7;;s14;s14s15;;s17;s9s13;s8;d13;;;s10s18;s11;s12;s16s20d22d23;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;5.1998,-.0063,0;-.8675,1.5027,0;5.1998,-1.0115,0;.8675,1.5027,0;3.4648,-1.0115,0;.8675,.4975,0;;3.4648,-.0063,0;4.3323,.4912,0;0,2.0104,0;4.3323,-1.5192,0;1.7328,-.0038,0;-2.0396,-4.0667,0;-3.0245,-3.8934,0;-2.3816,-3.125,0;2.6003,3.2412,0;3.4663,2.7412,0;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;0,3.0104,0;4.3323,-2.5192,0;-.866,-2.25,0;-1.3001,.2469,0;5.6325,.2444,0;-1.3012,1.7514,0;5.6336,-1.2602,0;1.3012,1.7514,0;3.0311,-1.2602,0;-2.0396,-4.5667,0;-1.5472,-3.9801,0;-3.4577,-3.6439,0;-3.1951,-4.3634,0;-2.7032,-2.7422,0;2.3503,2.8082,0;2.8503,3.6742,0;2.1673,3.4912,0;3.7163,3.1742,0;3.2163,2.3082,0;2.6003,.995,0;.433,-2,0;
Duplicates	CHEMBL5195160
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195160.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195160.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195160.sdf