CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195141 (2537821)

Formula C₁₆H₁₅F₄N₃O₄S

MW 421.37

InChIKey ROQOAJYHTWWMSE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.828

PSA 107.98

MR 87.8857

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.76055

PM7_Total_Energy_ev -5944.63966

PM7_Electronic_Energy_ev -42392.17063

PM7_Dipole_Debye 2.62505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.813

PM7_LUMO_Energy_ev -1.808

PM7_COSMO_Area_square_ang 364.48

PM7_COSMO_Volue_cubic_ang 434.53

PM7_Electron_Affinity_ev 1.808

PM7_Ionization_Energy_ev 9.813

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -5.8105

PM7_Electronigativity_ev 5.8105

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 4.217602779512805

OPENEYE_Name 6-[[isopropyl-(2,3,4,5-tetrafluorophenyl)sulfonyl-amino]methyl]pyridine-3-carbohydroxamic acid

SMILES c1cc(ncc1C(=O)NO)CN(C(C)C)S(=O)(=O)c2cc(c(c(c2F)F)F)F

Canonical_SMILES ONC(=O)c1ccc(nc1)CN(S(=O)(=O)c1cc(F)c(c(c1F)F)F)C(C)C

InChI 1/C16H15F4N3O4S/c1-8(2)23(7-10-4-3-9(6-21-10)16(24)22-25)28(26,27)12-5-11(17)13(18)15(20)14(12)19/h3-6,8,25H,7H2,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C16H15F4N3O4S/c1-8(2)23(7-10-4-3-9(6-21-10)16(24)22-25)28(26,27)12-5-11(17)13(18)15(20)14(12)19/h3-6,8,25H,7H2,1-2H3,(H,22,24)

AuxInfo 1/1/N:13,14,1,2,3,4,15,16,5,11,6,10,7,9,8,12,24,25,27,26,17,18,19,20,23,21,22,28/E:(1,2)(26,27)/F:m/E:m/CRV:28.6/rA:43cCCCCCCCCCCCCCCCCNNNOOOOFFFFSHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s6;d7;s8;s3d9;s2;s5;;;s11;s13s14;s4d11;s12;s15s16;d12;;;s18;s6;s7;s8;s9;s10s19d21d22;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s23;/rC:;-.8675,.4975,0;-4.3346,.4873,0;.8675,1.5027,0;.8675,.4975,0;-5.2036,-.0178,0;-6.0697,.4821,0;-6.0755,1.4822,0;-5.2065,1.9873,0;-4.3316,1.4925,0;-.8675,1.5027,0;1.7328,-.0038,0;-2.6084,4.4976,0;-1.6054,3.5005,0;-1.735,2.0001,0;-2.6054,3.4976,0;0,2.0104,0;2.5995,.495,0;-2.6025,2.4976,0;1.7313,-1.0038,0;-2.9645,1.1305,0;-3.9696,2.8596,0;3.4648,-.0063,0;-5.2021,-1.0178,0;-6.9342,-.0204,0;-6.9437,1.9783,0;-5.2124,2.9873,0;-3.467,1.995,0;0,-.5,0;-1.3001,.2469,0;-3.9015,.2373,0;1.3012,1.7514,0;-2.1084,4.4991,0;-3.1084,4.4961,0;-2.6099,4.9976,0;-1.604,3.0005,0;-1.6069,4.0005,0;-1.1055,3.502,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.1054,3.4961,0;2.6003,.995,0;3.8982,.2431,0;

Duplicates CHEMBL5195141

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195141.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195141.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195141.sdf

Formula	C₁₆H₁₅F₄N₃O₄S
MW	421.37
InChIKey	ROQOAJYHTWWMSE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.828
PSA	107.98
MR	87.8857
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.76055
PM7_Total_Energy_ev	-5944.63966
PM7_Electronic_Energy_ev	-42392.17063
PM7_Dipole_Debye	2.62505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.813
PM7_LUMO_Energy_ev	-1.808
PM7_COSMO_Area_square_ang	364.48
PM7_COSMO_Volue_cubic_ang	434.53
PM7_Electron_Affinity_ev	1.808
PM7_Ionization_Energy_ev	9.813
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-5.8105
PM7_Electronigativity_ev	5.8105
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	4.217602779512805
OPENEYE_Name	6-[[isopropyl-(2,3,4,5-tetrafluorophenyl)sulfonyl-amino]methyl]pyridine-3-carbohydroxamic acid
SMILES	c1cc(ncc1C(=O)NO)CN(C(C)C)S(=O)(=O)c2cc(c(c(c2F)F)F)F
Canonical_SMILES	ONC(=O)c1ccc(nc1)CN(S(=O)(=O)c1cc(F)c(c(c1F)F)F)C(C)C
InChI	1/C16H15F4N3O4S/c1-8(2)23(7-10-4-3-9(6-21-10)16(24)22-25)28(26,27)12-5-11(17)13(18)15(20)14(12)19/h3-6,8,25H,7H2,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C16H15F4N3O4S/c1-8(2)23(7-10-4-3-9(6-21-10)16(24)22-25)28(26,27)12-5-11(17)13(18)15(20)14(12)19/h3-6,8,25H,7H2,1-2H3,(H,22,24)
AuxInfo	1/1/N:13,14,1,2,3,4,15,16,5,11,6,10,7,9,8,12,24,25,27,26,17,18,19,20,23,21,22,28/E:(1,2)(26,27)/F:m/E:m/CRV:28.6/rA:43cCCCCCCCCCCCCCCCCNNNOOOOFFFFSHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s6;d7;s8;s3d9;s2;s5;;;s11;s13s14;s4d11;s12;s15s16;d12;;;s18;s6;s7;s8;s9;s10s19d21d22;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s23;/rC:;-.8675,.4975,0;-4.3346,.4873,0;.8675,1.5027,0;.8675,.4975,0;-5.2036,-.0178,0;-6.0697,.4821,0;-6.0755,1.4822,0;-5.2065,1.9873,0;-4.3316,1.4925,0;-.8675,1.5027,0;1.7328,-.0038,0;-2.6084,4.4976,0;-1.6054,3.5005,0;-1.735,2.0001,0;-2.6054,3.4976,0;0,2.0104,0;2.5995,.495,0;-2.6025,2.4976,0;1.7313,-1.0038,0;-2.9645,1.1305,0;-3.9696,2.8596,0;3.4648,-.0063,0;-5.2021,-1.0178,0;-6.9342,-.0204,0;-6.9437,1.9783,0;-5.2124,2.9873,0;-3.467,1.995,0;0,-.5,0;-1.3001,.2469,0;-3.9015,.2373,0;1.3012,1.7514,0;-2.1084,4.4991,0;-3.1084,4.4961,0;-2.6099,4.9976,0;-1.604,3.0005,0;-1.6069,4.0005,0;-1.1055,3.502,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.1054,3.4961,0;2.6003,.995,0;3.8982,.2431,0;
Duplicates	CHEMBL5195141
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195141.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195141.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195141.sdf