CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192865 (2535312)

Formula C₁₇H₁₄F₄N₂O₄S

MW 418.37

InChIKey HYEWQOQZANKATO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

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 3.1

logP 4.187

PSA 95.09

MR 87.9767

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.85167

PM7_Total_Energy_ev -5866.60365

PM7_Electronic_Energy_ev -40731.69521

PM7_Dipole_Debye 6.5998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev -1.859

PM7_COSMO_Area_square_ang 362.83

PM7_COSMO_Volue_cubic_ang 430.07

PM7_Electron_Affinity_ev 1.859

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -5.736

PM7_Electronigativity_ev 5.736

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 4.243190095434614

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

SMILES c1cc(ccc1C(=O)NO)CN(C2CC2)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)C1CC1

InChI 1/C17H14F4N2O4S/c18-12-7-13(15(20)16(21)14(12)19)28(26,27)23(11-5-6-11)8-9-1-3-10(4-2-9)17(24)22-25/h1-4,7,11,25H,5-6,8H2,(H,22,24)/f/h22H

InChI_3D 1S/C17H14F4N2O4S/c18-12-7-13(15(20)16(21)14(12)19)28(26,27)23(11-5-6-11)8-9-1-3-10(4-2-9)17(24)22-25/h1-4,7,11,25H,5-6,8H2,(H,22,24)

AuxInfo 1/1/N:3,4,1,2,14,15,5,17,7,6,16,8,12,9,11,10,13,24,25,27,26,18,19,20,23,21,22,28/E:(1,2)(3,4)(5,6)(26,27)/F:m/E:m/CRV:28.6/rA:42cCCCCCCCCCCCCCCCCCNNOOOOFFFFSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;d9;s10;s5d11;s6;;s14;s14s15;s7;s13;s16s17;d13;;;s18;s8;s9;s10;s11;s12s19d21d22;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s18;s23;/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;2.1601,4.1184,0;2.5025,5.0579,0;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;2.5931,3.8684,0;1.8388,3.7352,0;2.503,5.5579,0;2.9948,4.9708,0;1.3449,5.3554,0;-.5,3.0104,0;.5,3.0104,0;1.299,-1.25,0;1.299,-2.75,0;

Duplicates CHEMBL5192865

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192865.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192865.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192865.sdf

Formula	C₁₇H₁₄F₄N₂O₄S
MW	418.37
InChIKey	HYEWQOQZANKATO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
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	3.1
logP	4.187
PSA	95.09
MR	87.9767
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.85167
PM7_Total_Energy_ev	-5866.60365
PM7_Electronic_Energy_ev	-40731.69521
PM7_Dipole_Debye	6.5998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	-1.859
PM7_COSMO_Area_square_ang	362.83
PM7_COSMO_Volue_cubic_ang	430.07
PM7_Electron_Affinity_ev	1.859
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-5.736
PM7_Electronigativity_ev	5.736
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	4.243190095434614
OPENEYE_Name	4-[[cyclopropyl-(2,3,4,5-tetrafluorophenyl)sulfonyl-amino]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1C(=O)NO)CN(C2CC2)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)C1CC1
InChI	1/C17H14F4N2O4S/c18-12-7-13(15(20)16(21)14(12)19)28(26,27)23(11-5-6-11)8-9-1-3-10(4-2-9)17(24)22-25/h1-4,7,11,25H,5-6,8H2,(H,22,24)/f/h22H
InChI_3D	1S/C17H14F4N2O4S/c18-12-7-13(15(20)16(21)14(12)19)28(26,27)23(11-5-6-11)8-9-1-3-10(4-2-9)17(24)22-25/h1-4,7,11,25H,5-6,8H2,(H,22,24)
AuxInfo	1/1/N:3,4,1,2,14,15,5,17,7,6,16,8,12,9,11,10,13,24,25,27,26,18,19,20,23,21,22,28/E:(1,2)(3,4)(5,6)(26,27)/F:m/E:m/CRV:28.6/rA:42cCCCCCCCCCCCCCCCCCNNOOOOFFFFSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;d9;s10;s5d11;s6;;s14;s14s15;s7;s13;s16s17;d13;;;s18;s8;s9;s10;s11;s12s19d21d22;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s18;s23;/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;2.1601,4.1184,0;2.5025,5.0579,0;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;2.5931,3.8684,0;1.8388,3.7352,0;2.503,5.5579,0;2.9948,4.9708,0;1.3449,5.3554,0;-.5,3.0104,0;.5,3.0104,0;1.299,-1.25,0;1.299,-2.75,0;
Duplicates	CHEMBL5192865
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192865.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192865.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192865.sdf