CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188284 (2530253)

Formula C₁₇H₁₆N₂O₈S

MW 408.38

InChIKey SPROVOMVRBWTCJ-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 -302.18447

PM7_Total_Energy_ev -5216.42709

PM7_Electronic_Energy_ev -41759.4781

PM7_Dipole_Debye 3.75865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 337.4

PM7_COSMO_Volue_cubic_ang 438.59

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -5.486

PM7_Electronigativity_ev 5.486

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 3.5650552001895286

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

SMILES c1cc(ccc1C(=O)NCCC(=O)O)NS(=O)(=O)c2ccc(c(c2)C(=O)O)O

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

InChI 1/C17H16N2O8S/c20-14-6-5-12(9-13(14)17(24)25)28(26,27)19-11-3-1-10(2-4-11)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/c20-14-6-5-12(9-13(14)17(24)25)28(26,27)19-11-3-1-10(2-4-11)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:1,2,3,4,6,5,16,17,7,8,10,12,9,11,15,13,14,19,18,25,22,27,20,21,26,23,24,28/E:(1,2)(3,4)(21,22)(24,25)(26,27)/F:1,2,3,4,6,5,16,17,7,8,10,12,9,11,15,13,14,19,18,25,27,22,20,26,21,23,24,28/E:(1,2)(3,4)(26,27)/CRV:28.6/rA:44nCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d9;s6d7;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;-.8675,1.5027,0;.8675,1.5027,0;-2.6085,6.2681,0;-1.738,5.7655,0;-2.6055,4.263,0;;-3.476,4.7656,0;0,2.0104,0;-3.4731,5.7656,0;-1.7321,4.7604,0;0,-1,0;-4.3428,4.2668,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;0,3.7604,0;.866,-1.5,0;-.866,-1.5,0;-5.2081,4.7681,0;0,-5,0;-.366,5.1264,0;-1.366,3.3944,0;-4.3391,6.2656,0;-4.3442,3.2668,0;1.7321,-5,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6092,6.7681,0;-1.3057,6.0168,0;-2.607,3.763,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;.433,4.0104,0;1.299,-1.25,0;-4.7721,6.0156,0;-4.7776,3.0175,0;1.7321,-5.5,0;

Duplicates CHEMBL5188284

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188284.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188284.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188284.sdf

Formula	C₁₇H₁₆N₂O₈S
MW	408.38
InChIKey	SPROVOMVRBWTCJ-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	-302.18447
PM7_Total_Energy_ev	-5216.42709
PM7_Electronic_Energy_ev	-41759.4781
PM7_Dipole_Debye	3.75865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	337.4
PM7_COSMO_Volue_cubic_ang	438.59
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-5.486
PM7_Electronigativity_ev	5.486
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	3.5650552001895286
OPENEYE_Name	5-[[4-(2-carboxyethylcarbamoyl)phenyl]sulfamoyl]-2-hydroxy-benzoic acid
SMILES	c1cc(ccc1C(=O)NCCC(=O)O)NS(=O)(=O)c2ccc(c(c2)C(=O)O)O
Canonical_SMILES	OC(=O)CCNC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)O
InChI	1/C17H16N2O8S/c20-14-6-5-12(9-13(14)17(24)25)28(26,27)19-11-3-1-10(2-4-11)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/c20-14-6-5-12(9-13(14)17(24)25)28(26,27)19-11-3-1-10(2-4-11)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:1,2,3,4,6,5,16,17,7,8,10,12,9,11,15,13,14,19,18,25,22,27,20,21,26,23,24,28/E:(1,2)(3,4)(21,22)(24,25)(26,27)/F:1,2,3,4,6,5,16,17,7,8,10,12,9,11,15,13,14,19,18,25,27,22,20,26,21,23,24,28/E:(1,2)(3,4)(26,27)/CRV:28.6/rA:44nCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d9;s6d7;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;-.8675,1.5027,0;.8675,1.5027,0;-2.6085,6.2681,0;-1.738,5.7655,0;-2.6055,4.263,0;;-3.476,4.7656,0;0,2.0104,0;-3.4731,5.7656,0;-1.7321,4.7604,0;0,-1,0;-4.3428,4.2668,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;0,3.7604,0;.866,-1.5,0;-.866,-1.5,0;-5.2081,4.7681,0;0,-5,0;-.366,5.1264,0;-1.366,3.3944,0;-4.3391,6.2656,0;-4.3442,3.2668,0;1.7321,-5,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6092,6.7681,0;-1.3057,6.0168,0;-2.607,3.763,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;.433,4.0104,0;1.299,-1.25,0;-4.7721,6.0156,0;-4.7776,3.0175,0;1.7321,-5.5,0;
Duplicates	CHEMBL5188284
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188284.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188284.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188284.sdf