CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199669 (2542655)

Formula C₁₉H₁₈F₄N₂O₄S

MW 446.42

InChIKey RDWPTNPNDDDGGL-LQFNOIFHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

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 4.09

logP 4.9672

PSA 95.09

MR 97.5907

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.17291

PM7_Total_Energy_ev -6167.40385

PM7_Electronic_Energy_ev -46175.76763

PM7_Dipole_Debye 5.2237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev -1.86

PM7_COSMO_Area_square_ang 391.02

PM7_COSMO_Volue_cubic_ang 466.73

PM7_Electron_Affinity_ev 1.86

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -5.6935

PM7_Electronigativity_ev 5.6935

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 4.2279825551062995

OPENEYE_Name 4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonyl-amino]methyl]benzenecarbohydroxamic acid

SMILES c1cc(ccc1C(=O)NO)CN(C2CCCC2)S(=O)(=O)c3cc(c(c(c3F)F)F)F

Canonical_SMILES ONC(=O)c1ccc(cc1)CN(S(=O)(=O)c1cc(F)c(c(c1F)F)F)C1CCCC1

InChI 1/C19H18F4N2O4S/c20-14-9-15(17(22)18(23)16(14)21)30(28,29)25(13-3-1-2-4-13)10-11-5-7-12(8-6-11)19(26)24-27/h5-9,13,27H,1-4,10H2,(H,24,26)/f/h24H

InChI_3D 1S/C19H18F4N2O4S/c20-14-9-15(17(22)18(23)16(14)21)30(28,29)25(13-3-1-2-4-13)10-11-5-7-12(8-6-11)19(26)24-27/h5-9,13,27H,1-4,10H2,(H,24,26)

AuxInfo 1/1/N:14,15,16,17,3,4,1,2,5,19,7,6,18,8,12,9,11,10,13,26,27,29,28,20,21,22,25,23,24,30/E:(1,2)(3,4)(5,6)(7,8)(28,29)/F:m/E:m/CRV:30.6/rA:48cCCCCCCCCCCCCCCCCCCCNNOOOOFFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;d9;s10;s5d11;s6;;s14;s14;s15;s16s17;s7;s13;s18s19;d13;;;s20;s8;s9;s10;s11;s12s21d23d24;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;;0,2.0104,0;-2.6085,6.5181,0;-3.4731,6.0156,0;-3.476,5.0156,0;-2.6055,4.513,0;-1.7321,5.0104,0;0,-1,0;2.9163,4.0763,0;3.1262,5.0557,0;1.9204,3.971,0;2.2562,5.5577,0;1.5155,4.8854,0;0,3.0104,0;.866,-1.5,0;0,4.0104,0;-.866,-1.5,0;-.366,5.3764,0;-1.366,3.6444,0;.866,-2.5,0;-2.61,7.5181,0;-4.3391,6.5156,0;-4.3428,4.5168,0;-2.6084,3.513,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;3.4135,4.0236,0;2.9162,3.5763,0;3.3297,5.5124,0;3.6015,4.9007,0;2.0243,3.4819,0;1.4447,3.817,0;1.8837,5.8912,0;2.5494,5.9627,0;1.2208,5.2893,0;-.5,3.0104,0;.5,3.0104,0;1.299,-1.25,0;1.299,-2.75,0;

Duplicates CHEMBL5199669

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199669.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199669.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199669.sdf

Formula	C₁₉H₁₈F₄N₂O₄S
MW	446.42
InChIKey	RDWPTNPNDDDGGL-LQFNOIFHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
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	4.09
logP	4.9672
PSA	95.09
MR	97.5907
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.17291
PM7_Total_Energy_ev	-6167.40385
PM7_Electronic_Energy_ev	-46175.76763
PM7_Dipole_Debye	5.2237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	-1.86
PM7_COSMO_Area_square_ang	391.02
PM7_COSMO_Volue_cubic_ang	466.73
PM7_Electron_Affinity_ev	1.86
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-5.6935
PM7_Electronigativity_ev	5.6935
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	4.2279825551062995
OPENEYE_Name	4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonyl-amino]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1C(=O)NO)CN(C2CCCC2)S(=O)(=O)c3cc(c(c(c3F)F)F)F
Canonical_SMILES	ONC(=O)c1ccc(cc1)CN(S(=O)(=O)c1cc(F)c(c(c1F)F)F)C1CCCC1
InChI	1/C19H18F4N2O4S/c20-14-9-15(17(22)18(23)16(14)21)30(28,29)25(13-3-1-2-4-13)10-11-5-7-12(8-6-11)19(26)24-27/h5-9,13,27H,1-4,10H2,(H,24,26)/f/h24H
InChI_3D	1S/C19H18F4N2O4S/c20-14-9-15(17(22)18(23)16(14)21)30(28,29)25(13-3-1-2-4-13)10-11-5-7-12(8-6-11)19(26)24-27/h5-9,13,27H,1-4,10H2,(H,24,26)
AuxInfo	1/1/N:14,15,16,17,3,4,1,2,5,19,7,6,18,8,12,9,11,10,13,26,27,29,28,20,21,22,25,23,24,30/E:(1,2)(3,4)(5,6)(7,8)(28,29)/F:m/E:m/CRV:30.6/rA:48cCCCCCCCCCCCCCCCCCCCNNOOOOFFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;d9;s10;s5d11;s6;;s14;s14;s15;s16s17;s7;s13;s18s19;d13;;;s20;s8;s9;s10;s11;s12s21d23d24;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;;0,2.0104,0;-2.6085,6.5181,0;-3.4731,6.0156,0;-3.476,5.0156,0;-2.6055,4.513,0;-1.7321,5.0104,0;0,-1,0;2.9163,4.0763,0;3.1262,5.0557,0;1.9204,3.971,0;2.2562,5.5577,0;1.5155,4.8854,0;0,3.0104,0;.866,-1.5,0;0,4.0104,0;-.866,-1.5,0;-.366,5.3764,0;-1.366,3.6444,0;.866,-2.5,0;-2.61,7.5181,0;-4.3391,6.5156,0;-4.3428,4.5168,0;-2.6084,3.513,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;3.4135,4.0236,0;2.9162,3.5763,0;3.3297,5.5124,0;3.6015,4.9007,0;2.0243,3.4819,0;1.4447,3.817,0;1.8837,5.8912,0;2.5494,5.9627,0;1.2208,5.2893,0;-.5,3.0104,0;.5,3.0104,0;1.299,-1.25,0;1.299,-2.75,0;
Duplicates	CHEMBL5199669
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199669.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199669.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199669.sdf