CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198759 (2541689)

Formula C₁₅H₁₁F₅N₂O₄S

MW 410.32

InChIKey GDMGBFIENCDMJS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

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 2.68

logP 3.7935

PSA 95.09

MR 80.4347

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.60848

PM7_Total_Energy_ev -6046.81689

PM7_Electronic_Energy_ev -39285.10462

PM7_Dipole_Debye 3.67601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev -2.128

PM7_COSMO_Area_square_ang 348.75

PM7_COSMO_Volue_cubic_ang 401.25

PM7_Electron_Affinity_ev 2.128

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -5.876

PM7_Electronigativity_ev 5.876

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 4.6061067235859126

OPENEYE_Name 4-[[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonyl-amino]methyl]benzenecarbohydroxamic acid

SMILES c1cc(ccc1C(=O)NO)CN(C)S(=O)(=O)c2c(c(c(c(c2F)F)F)F)F

Canonical_SMILES ONC(=O)c1ccc(cc1)CN(S(=O)(=O)c1c(F)c(F)c(c(c1F)F)F)C

InChI 1/C15H11F5N2O4S/c1-22(6-7-2-4-8(5-3-7)15(23)21-24)27(25,26)14-12(19)10(17)9(16)11(18)13(14)20/h2-5,24H,6H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C15H11F5N2O4S/c1-22(6-7-2-4-8(5-3-7)15(23)21-24)27(25,26)14-12(19)10(17)9(16)11(18)13(14)20/h2-5,24H,6H2,1H3,(H,21,23)

AuxInfo 1/1/N:14,3,4,1,2,15,6,5,7,8,9,10,11,12,13,22,23,24,25,26,16,17,18,21,19,20,27/E:(2,3)(4,5)(10,11)(12,13)(17,18)(19,20)(25,26)/F:m/E:m/CRV:27.6/rA:38cCCCCCCCCCCCCCCCNNOOOOFFFFFSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;d9;d10s11;s5;;s6;s13;s14s15;d13;;;s16;s7;s8;s9;s10;s11;s12s17d19d20;s1;s2;s3;s4;s14;s14;s14;s15;s15;s16;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.4731,6.0156,0;2.6085,6.5181,0;3.476,5.0156,0;1.738,6.0155,0;2.6055,4.513,0;1.7321,5.0104,0;0,-1,0;-.866,4.5104,0;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;4.3391,6.5156,0;2.61,7.5181,0;4.3428,4.5168,0;.8734,6.5181,0;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;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.5,3.0104,0;-.5,3.0104,0;1.299,-1.25,0;1.299,-2.75,0;

Duplicates CHEMBL5198759

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198759.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198759.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198759.sdf

Formula	C₁₅H₁₁F₅N₂O₄S
MW	410.32
InChIKey	GDMGBFIENCDMJS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
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	2.68
logP	3.7935
PSA	95.09
MR	80.4347
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.60848
PM7_Total_Energy_ev	-6046.81689
PM7_Electronic_Energy_ev	-39285.10462
PM7_Dipole_Debye	3.67601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	-2.128
PM7_COSMO_Area_square_ang	348.75
PM7_COSMO_Volue_cubic_ang	401.25
PM7_Electron_Affinity_ev	2.128
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-5.876
PM7_Electronigativity_ev	5.876
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	4.6061067235859126
OPENEYE_Name	4-[[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonyl-amino]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1C(=O)NO)CN(C)S(=O)(=O)c2c(c(c(c(c2F)F)F)F)F
Canonical_SMILES	ONC(=O)c1ccc(cc1)CN(S(=O)(=O)c1c(F)c(F)c(c(c1F)F)F)C
InChI	1/C15H11F5N2O4S/c1-22(6-7-2-4-8(5-3-7)15(23)21-24)27(25,26)14-12(19)10(17)9(16)11(18)13(14)20/h2-5,24H,6H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C15H11F5N2O4S/c1-22(6-7-2-4-8(5-3-7)15(23)21-24)27(25,26)14-12(19)10(17)9(16)11(18)13(14)20/h2-5,24H,6H2,1H3,(H,21,23)
AuxInfo	1/1/N:14,3,4,1,2,15,6,5,7,8,9,10,11,12,13,22,23,24,25,26,16,17,18,21,19,20,27/E:(2,3)(4,5)(10,11)(12,13)(17,18)(19,20)(25,26)/F:m/E:m/CRV:27.6/rA:38cCCCCCCCCCCCCCCCNNOOOOFFFFFSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;d9;d10s11;s5;;s6;s13;s14s15;d13;;;s16;s7;s8;s9;s10;s11;s12s17d19d20;s1;s2;s3;s4;s14;s14;s14;s15;s15;s16;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.4731,6.0156,0;2.6085,6.5181,0;3.476,5.0156,0;1.738,6.0155,0;2.6055,4.513,0;1.7321,5.0104,0;0,-1,0;-.866,4.5104,0;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;4.3391,6.5156,0;2.61,7.5181,0;4.3428,4.5168,0;.8734,6.5181,0;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;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.5,3.0104,0;-.5,3.0104,0;1.299,-1.25,0;1.299,-2.75,0;
Duplicates	CHEMBL5198759
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198759.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198759.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198759.sdf