CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08609 (8223)

Formula C₁₉H₂₁F₃N₂O₄S

MW 430.45

InChIKey SHEIQJGQDUYUBE-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.6158

PSA 95.09

MR 103.547

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.70942

PM7_Total_Energy_ev -5745.2067

PM7_Electronic_Energy_ev -44507.16066

PM7_Dipole_Debye 4.54673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 389.71

PM7_COSMO_Volue_cubic_ang 475.57

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 3.102757187726504

OPENEYE_Name (2~{R})-~{N}-[4-[ethyl(phenyl)sulfamoyl]-2-methyl-phenyl]-3,3,3-trifluoro-2-hydroxy-2-methyl-propanamide

SMILES c1ccc(cc1)N(CC)S(=O)(=O)c2ccc(c(c2)C)NC(=O)C(C)(C(F)(F)F)O

Canonical_SMILES CCN(S(=O)(=O)c1ccc(c(c1)C)NC(=O)[C@](C(F)(F)F)(O)C)c1ccccc1

InChI 1/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/f/h23H

InChI_3D 1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1

AuxInfo 1/1/N:15,14,16,17,1,2,3,4,5,7,6,8,9,10,12,11,13,18,19,26,27,28,20,21,22,25,23,24,29/E:(6,7)(8,9)(20,21,22)(27,28)/F:m/E:m/CRV:29.6/rA:50cCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s9;;;s15;s13s16;s18;s11s13;s10s17;d13;;;s18;s19;s19;s19;s12s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.476,4.7656,0;2.6055,4.263,0;1.738,5.7655,0;2.6085,6.2681,0;0,2.0104,0;3.4731,5.7656,0;1.7321,4.7604,0;5.2052,5.7656,0;2.61,7.2681,0;-1.7321,4.7604,0;6.5712,5.3996,0;-.866,4.2604,0;6.0712,6.2656,0;6.9372,6.7656,0;4.3391,6.2656,0;0,3.7604,0;5.2052,4.7656,0;1.366,3.3944,0;.366,5.1264,0;5.5712,7.1316,0;6.4372,7.6316,0;7.4372,5.8996,0;7.8032,7.2656,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9094,4.5162,0;2.607,3.763,0;1.3057,6.0168,0;2.11,7.2689,0;3.11,7.2674,0;2.6107,7.7681,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;7.0042,5.6496,0;6.1382,5.1496,0;6.8212,4.9666,0;-.616,4.6934,0;-1.116,3.8274,0;4.3391,6.7656,0;5.0712,7.1316,0;

Duplicates DB08609

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08609.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08609.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08609.sdf

Formula	C₁₉H₂₁F₃N₂O₄S
MW	430.45
InChIKey	SHEIQJGQDUYUBE-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.6158
PSA	95.09
MR	103.547
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.70942
PM7_Total_Energy_ev	-5745.2067
PM7_Electronic_Energy_ev	-44507.16066
PM7_Dipole_Debye	4.54673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	389.71
PM7_COSMO_Volue_cubic_ang	475.57
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	3.102757187726504
OPENEYE_Name	(2~{R})-~{N}-[4-[ethyl(phenyl)sulfamoyl]-2-methyl-phenyl]-3,3,3-trifluoro-2-hydroxy-2-methyl-propanamide
SMILES	c1ccc(cc1)N(CC)S(=O)(=O)c2ccc(c(c2)C)NC(=O)C(C)(C(F)(F)F)O
Canonical_SMILES	CCN(S(=O)(=O)c1ccc(c(c1)C)NC(=O)[C@](C(F)(F)F)(O)C)c1ccccc1
InChI	1/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/f/h23H
InChI_3D	1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1
AuxInfo	1/1/N:15,14,16,17,1,2,3,4,5,7,6,8,9,10,12,11,13,18,19,26,27,28,20,21,22,25,23,24,29/E:(6,7)(8,9)(20,21,22)(27,28)/F:m/E:m/CRV:29.6/rA:50cCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s9;;;s15;s13s16;s18;s11s13;s10s17;d13;;;s18;s19;s19;s19;s12s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.476,4.7656,0;2.6055,4.263,0;1.738,5.7655,0;2.6085,6.2681,0;0,2.0104,0;3.4731,5.7656,0;1.7321,4.7604,0;5.2052,5.7656,0;2.61,7.2681,0;-1.7321,4.7604,0;6.5712,5.3996,0;-.866,4.2604,0;6.0712,6.2656,0;6.9372,6.7656,0;4.3391,6.2656,0;0,3.7604,0;5.2052,4.7656,0;1.366,3.3944,0;.366,5.1264,0;5.5712,7.1316,0;6.4372,7.6316,0;7.4372,5.8996,0;7.8032,7.2656,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9094,4.5162,0;2.607,3.763,0;1.3057,6.0168,0;2.11,7.2689,0;3.11,7.2674,0;2.6107,7.7681,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;7.0042,5.6496,0;6.1382,5.1496,0;6.8212,4.9666,0;-.616,4.6934,0;-1.116,3.8274,0;4.3391,6.7656,0;5.0712,7.1316,0;
Duplicates	DB08609
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08609.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08609.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08609.sdf