CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194692 (2537328)

Formula C₁₉H₂₁FN₂O₄S

MW 392.45

InChIKey XZSURIRSTGBYKA-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

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 3.42

logP 4.916

PSA 92.88

MR 102.649

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.07857

PM7_Total_Energy_ev -4812.24301

PM7_Electronic_Energy_ev -38480.61446

PM7_Dipole_Debye 10.94854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 372.92

PM7_COSMO_Volue_cubic_ang 456.17

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 3.10307970835393

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

SMILES c1cc(c(cc1C)C(=O)Nc2cc(ccc2OCC)F)NS(=O)(=O)C3CC3

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

InChI 1/C19H21FN2O4S/c1-3-26-18-9-5-13(20)11-17(18)21-19(23)15-10-12(2)4-8-16(15)22-27(24,25)14-6-7-14/h4-5,8-11,14,22H,3,6-7H2,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H21FN2O4S/c1-3-26-18-9-5-13(20)11-17(18)21-19(23)15-10-12(2)4-8-16(15)22-27(24,25)14-6-7-14/h4-5,8-11,14,22H,3,6-7H2,1-2H3,(H,21,23)

AuxInfo 1/1/N:18,17,19,1,4,14,15,2,3,5,6,8,12,16,7,9,10,11,13,26,20,21,22,23,24,25,27/E:(6,7)(24,25)/F:m/E:m/CRV:27.6/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s2d7;s6;s3d10;s4d6;s7;;s14;s14s15;s8;;s18;s10s13;s9;d13;;;s11s19;s12;s16s21d23d24;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;4.3368,3.4963,0;5.2066,2.9924,0;.8675,.4975,0;4.3368,1.4911,0;.8675,1.5027,0;;0,2.0104,0;3.467,1.995,0;3.4714,2.9951,0;5.211,1.9872,0;1.735,2.0001,0;-2.0396,6.0771,0;-3.0245,5.9038,0;-2.3816,5.1354,0;0,-1,0;2.6092,5.4964,0;2.6077,4.4964,0;2.5995,1.4976,0;0,3.7604,0;1.7379,3.0001,0;-.366,5.1264,0;-1.366,3.3944,0;2.6062,3.4964,0;6.0763,1.4859,0;-.866,4.2604,0;-1.3001,.2469,0;-1.3012,1.7514,0;4.3368,3.9963,0;5.6392,3.243,0;1.3001,.2469,0;4.3346,.9911,0;-2.0396,6.5771,0;-1.5472,5.9905,0;-3.4577,5.6543,0;-3.1951,6.3738,0;-2.7032,4.7526,0;.5,-1,0;0,-1.5,0;-.5,-1,0;3.1092,5.4956,0;2.1092,5.4971,0;2.6099,5.9963,0;2.1077,4.4971,0;3.1077,4.4956,0;2.5981,.9976,0;.433,4.0104,0;

Duplicates CHEMBL5194692

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194692.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194692.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194692.sdf

Formula	C₁₉H₂₁FN₂O₄S
MW	392.45
InChIKey	XZSURIRSTGBYKA-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
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	3.42
logP	4.916
PSA	92.88
MR	102.649
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.07857
PM7_Total_Energy_ev	-4812.24301
PM7_Electronic_Energy_ev	-38480.61446
PM7_Dipole_Debye	10.94854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	372.92
PM7_COSMO_Volue_cubic_ang	456.17
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	3.10307970835393
OPENEYE_Name	2-(cyclopropylsulfonylamino)-~{N}-(2-ethoxy-5-fluoro-phenyl)-5-methyl-benzamide
SMILES	c1cc(c(cc1C)C(=O)Nc2cc(ccc2OCC)F)NS(=O)(=O)C3CC3
Canonical_SMILES	CCOc1ccc(cc1NC(=O)c1cc(C)ccc1NS(=O)(=O)C1CC1)F
InChI	1/C19H21FN2O4S/c1-3-26-18-9-5-13(20)11-17(18)21-19(23)15-10-12(2)4-8-16(15)22-27(24,25)14-6-7-14/h4-5,8-11,14,22H,3,6-7H2,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H21FN2O4S/c1-3-26-18-9-5-13(20)11-17(18)21-19(23)15-10-12(2)4-8-16(15)22-27(24,25)14-6-7-14/h4-5,8-11,14,22H,3,6-7H2,1-2H3,(H,21,23)
AuxInfo	1/1/N:18,17,19,1,4,14,15,2,3,5,6,8,12,16,7,9,10,11,13,26,20,21,22,23,24,25,27/E:(6,7)(24,25)/F:m/E:m/CRV:27.6/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s2d7;s6;s3d10;s4d6;s7;;s14;s14s15;s8;;s18;s10s13;s9;d13;;;s11s19;s12;s16s21d23d24;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;4.3368,3.4963,0;5.2066,2.9924,0;.8675,.4975,0;4.3368,1.4911,0;.8675,1.5027,0;;0,2.0104,0;3.467,1.995,0;3.4714,2.9951,0;5.211,1.9872,0;1.735,2.0001,0;-2.0396,6.0771,0;-3.0245,5.9038,0;-2.3816,5.1354,0;0,-1,0;2.6092,5.4964,0;2.6077,4.4964,0;2.5995,1.4976,0;0,3.7604,0;1.7379,3.0001,0;-.366,5.1264,0;-1.366,3.3944,0;2.6062,3.4964,0;6.0763,1.4859,0;-.866,4.2604,0;-1.3001,.2469,0;-1.3012,1.7514,0;4.3368,3.9963,0;5.6392,3.243,0;1.3001,.2469,0;4.3346,.9911,0;-2.0396,6.5771,0;-1.5472,5.9905,0;-3.4577,5.6543,0;-3.1951,6.3738,0;-2.7032,4.7526,0;.5,-1,0;0,-1.5,0;-.5,-1,0;3.1092,5.4956,0;2.1092,5.4971,0;2.6099,5.9963,0;2.1077,4.4971,0;3.1077,4.4956,0;2.5981,.9976,0;.433,4.0104,0;
Duplicates	CHEMBL5194692
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194692.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194692.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194692.sdf