CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196836 (2539675)

Formula C₁₇H₁₆N₂O₈S

MW 408.38

InChIKey LVHXGUFGFXNJKD-KHLYSYSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 2.6404

PSA 178.48

MR 96.92

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.26079

PM7_Total_Energy_ev -5216.19543

PM7_Electronic_Energy_ev -38896.10246

PM7_Dipole_Debye 8.07368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 377.15

PM7_COSMO_Volue_cubic_ang 447.37

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -5.251

PM7_Electronigativity_ev 5.251

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 3.416728748451053

OPENEYE_Name 5-[[4-(2-carboxyethylcarbamoyl)phenyl]sulfonylamino]-2-hydroxy-benzoic acid

SMILES c1cc(ccc1C(=O)NCCC(=O)O)S(=O)(=O)Nc2ccc(c(c2)C(=O)O)O

Canonical_SMILES OC(=O)CCNC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C(=O)O)O

InChI 1/C17H16N2O8S/c20-14-6-3-11(9-13(14)17(24)25)19-28(26,27)12-4-1-10(2-5-12)16(23)18-8-7-15(21)22/h1-6,9,19-20H,7-8H2,(H,18,23)(H,21,22)(H,24,25)/f/h18,21,24H

InChI_3D 1S/C17H16N2O8S/c20-14-6-3-11(9-13(14)17(24)25)19-28(26,27)12-4-1-10(2-5-12)16(23)18-8-7-15(21)22/h1-6,9,19-20H,7-8H2,(H,18,23)(H,21,22)(H,24,25)

AuxInfo 1/1/N:1,2,3,5,6,4,16,17,7,8,10,12,9,11,15,13,14,19,18,25,22,27,20,21,26,23,24,28/E:(1,2)(4,5)(21,22)(24,25)(26,27)/F:1,2,3,5,6,4,16,17,7,8,10,12,9,11,15,13,14,19,18,25,27,22,20,26,21,23,24,28/E:(1,2)(4,5)(26,27)/CRV:28.6/rA:44nCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;s8;s9;;s15;s16;s10;s13s17;d13;d14;d15;;;s11;s14;s15;s12s18d23d24;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s25;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;1.5126,5.8854,0;2.3832,6.388,0;-.8675,1.5027,0;.8675,1.5027,0;2.3801,4.3829,0;;3.2507,4.8855,0;1.5155,4.8854,0;3.2566,5.8906,0;0,2.0104,0;0,-1,0;4.1152,4.3829,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;0,4.0104,0;.866,-1.5,0;-.866,-1.5,0;4.1123,3.3829,0;0,-5,0;-1,3.0104,0;1,3.0104,0;4.1226,6.3906,0;4.9827,4.8804,0;1.7321,-5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.0793,6.1348,0;2.3817,6.888,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3794,3.8829,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,4.2604,0;1.299,-1.25,0;4.1226,6.8906,0;5.415,4.6291,0;1.7321,-5.5,0;

Duplicates CHEMBL5196836

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196836.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196836.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196836.sdf

Formula	C₁₇H₁₆N₂O₈S
MW	408.38
InChIKey	LVHXGUFGFXNJKD-KHLYSYSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	2.6404
PSA	178.48
MR	96.92
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.26079
PM7_Total_Energy_ev	-5216.19543
PM7_Electronic_Energy_ev	-38896.10246
PM7_Dipole_Debye	8.07368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	377.15
PM7_COSMO_Volue_cubic_ang	447.37
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-5.251
PM7_Electronigativity_ev	5.251
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	3.416728748451053
OPENEYE_Name	5-[[4-(2-carboxyethylcarbamoyl)phenyl]sulfonylamino]-2-hydroxy-benzoic acid
SMILES	c1cc(ccc1C(=O)NCCC(=O)O)S(=O)(=O)Nc2ccc(c(c2)C(=O)O)O
Canonical_SMILES	OC(=O)CCNC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C(=O)O)O
InChI	1/C17H16N2O8S/c20-14-6-3-11(9-13(14)17(24)25)19-28(26,27)12-4-1-10(2-5-12)16(23)18-8-7-15(21)22/h1-6,9,19-20H,7-8H2,(H,18,23)(H,21,22)(H,24,25)/f/h18,21,24H
InChI_3D	1S/C17H16N2O8S/c20-14-6-3-11(9-13(14)17(24)25)19-28(26,27)12-4-1-10(2-5-12)16(23)18-8-7-15(21)22/h1-6,9,19-20H,7-8H2,(H,18,23)(H,21,22)(H,24,25)
AuxInfo	1/1/N:1,2,3,5,6,4,16,17,7,8,10,12,9,11,15,13,14,19,18,25,22,27,20,21,26,23,24,28/E:(1,2)(4,5)(21,22)(24,25)(26,27)/F:1,2,3,5,6,4,16,17,7,8,10,12,9,11,15,13,14,19,18,25,27,22,20,26,21,23,24,28/E:(1,2)(4,5)(26,27)/CRV:28.6/rA:44nCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;s8;s9;;s15;s16;s10;s13s17;d13;d14;d15;;;s11;s14;s15;s12s18d23d24;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s25;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;1.5126,5.8854,0;2.3832,6.388,0;-.8675,1.5027,0;.8675,1.5027,0;2.3801,4.3829,0;;3.2507,4.8855,0;1.5155,4.8854,0;3.2566,5.8906,0;0,2.0104,0;0,-1,0;4.1152,4.3829,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;0,4.0104,0;.866,-1.5,0;-.866,-1.5,0;4.1123,3.3829,0;0,-5,0;-1,3.0104,0;1,3.0104,0;4.1226,6.3906,0;4.9827,4.8804,0;1.7321,-5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.0793,6.1348,0;2.3817,6.888,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3794,3.8829,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,4.2604,0;1.299,-1.25,0;4.1226,6.8906,0;5.415,4.6291,0;1.7321,-5.5,0;
Duplicates	CHEMBL5196836
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196836.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196836.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196836.sdf