CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191960 (2534314)

Formula C₁₇H₁₆F₄N₂O₅S

MW 436.38

InChIKey HUKCKPJZSKUEPW-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.671

PSA 104.32

MR 91.1757

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.8906

PM7_Total_Energy_ev -6189.39817

PM7_Electronic_Energy_ev -44413.1377

PM7_Dipole_Debye 4.50999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -1.882

PM7_COSMO_Area_square_ang 378.22

PM7_COSMO_Volue_cubic_ang 455.02

PM7_Electron_Affinity_ev 1.882

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -5.679

PM7_Electronigativity_ev 5.679

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 4.246910850671583

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

SMILES c1cc(ccc1C(=O)NO)CN(CCOC)S(=O)(=O)c2cc(c(c(c2F)F)F)F

Canonical_SMILES COCCN(S(=O)(=O)c1cc(F)c(c(c1F)F)F)Cc1ccc(cc1)C(=O)NO

InChI 1/C17H16F4N2O5S/c1-28-7-6-23(9-10-2-4-11(5-3-10)17(24)22-25)29(26,27)13-8-12(18)14(19)16(21)15(13)20/h2-5,8,25H,6-7,9H2,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C17H16F4N2O5S/c1-28-7-6-23(9-10-2-4-11(5-3-10)17(24)22-25)29(26,27)13-8-12(18)14(19)16(21)15(13)20/h2-5,8,25H,6-7,9H2,1H3,(H,22,24)

AuxInfo 1/1/N:14,3,4,1,2,16,17,5,15,7,6,8,12,9,11,10,13,25,26,28,27,18,19,20,23,21,22,24,29/E:(2,3)(4,5)(26,27)/F:m/E:m/CRV:29.6/rA:45cCCCCCCCCCCCCCCCCCNNOOOOOFFFFSHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;d9;s10;s5d11;s6;;s7;;s16;s13;s15s16;d13;;;s18;s14s17;s8;s9;s10;s11;s12s19d21d22;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,4.513,0;;0,2.0104,0;3.476,5.0156,0;3.4731,6.0156,0;2.6085,6.5181,0;1.738,6.0155,0;1.7321,5.0104,0;0,-1,0;-3.4641,6.0104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;.866,-1.5,0;0,4.0104,0;-.866,-1.5,0;1.366,3.6444,0;.366,5.3764,0;.866,-2.5,0;-2.5981,5.5104,0;4.3428,4.5168,0;4.3391,6.5156,0;2.61,7.5181,0;.8734,6.5181,0;.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,4.013,0;-3.7141,5.5774,0;-3.2141,6.4434,0;-3.8971,6.2604,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;1.299,-1.25,0;1.299,-2.75,0;

Duplicates CHEMBL5191960

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191960.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191960.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191960.sdf

Formula	C₁₇H₁₆F₄N₂O₅S
MW	436.38
InChIKey	HUKCKPJZSKUEPW-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.671
PSA	104.32
MR	91.1757
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.8906
PM7_Total_Energy_ev	-6189.39817
PM7_Electronic_Energy_ev	-44413.1377
PM7_Dipole_Debye	4.50999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-1.882
PM7_COSMO_Area_square_ang	378.22
PM7_COSMO_Volue_cubic_ang	455.02
PM7_Electron_Affinity_ev	1.882
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-5.679
PM7_Electronigativity_ev	5.679
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	4.246910850671583
OPENEYE_Name	4-[[2-methoxyethyl-(2,3,4,5-tetrafluorophenyl)sulfonyl-amino]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1C(=O)NO)CN(CCOC)S(=O)(=O)c2cc(c(c(c2F)F)F)F
Canonical_SMILES	COCCN(S(=O)(=O)c1cc(F)c(c(c1F)F)F)Cc1ccc(cc1)C(=O)NO
InChI	1/C17H16F4N2O5S/c1-28-7-6-23(9-10-2-4-11(5-3-10)17(24)22-25)29(26,27)13-8-12(18)14(19)16(21)15(13)20/h2-5,8,25H,6-7,9H2,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C17H16F4N2O5S/c1-28-7-6-23(9-10-2-4-11(5-3-10)17(24)22-25)29(26,27)13-8-12(18)14(19)16(21)15(13)20/h2-5,8,25H,6-7,9H2,1H3,(H,22,24)
AuxInfo	1/1/N:14,3,4,1,2,16,17,5,15,7,6,8,12,9,11,10,13,25,26,28,27,18,19,20,23,21,22,24,29/E:(2,3)(4,5)(26,27)/F:m/E:m/CRV:29.6/rA:45cCCCCCCCCCCCCCCCCCNNOOOOOFFFFSHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;d9;s10;s5d11;s6;;s7;;s16;s13;s15s16;d13;;;s18;s14s17;s8;s9;s10;s11;s12s19d21d22;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,4.513,0;;0,2.0104,0;3.476,5.0156,0;3.4731,6.0156,0;2.6085,6.5181,0;1.738,6.0155,0;1.7321,5.0104,0;0,-1,0;-3.4641,6.0104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;.866,-1.5,0;0,4.0104,0;-.866,-1.5,0;1.366,3.6444,0;.366,5.3764,0;.866,-2.5,0;-2.5981,5.5104,0;4.3428,4.5168,0;4.3391,6.5156,0;2.61,7.5181,0;.8734,6.5181,0;.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,4.013,0;-3.7141,5.5774,0;-3.2141,6.4434,0;-3.8971,6.2604,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;1.299,-1.25,0;1.299,-2.75,0;
Duplicates	CHEMBL5191960
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191960.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191960.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191960.sdf