CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186888_t0 (2528772)

Formula C₁₂H₁₃N₃O₅S

MW 311.31

InChIKey DEUBEDRAYJAPKX-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.45

logP 1.797

PSA 129.9

MR 74.085

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.42036

PM7_Total_Energy_ev -3859.59254

PM7_Electronic_Energy_ev -24660.59805

PM7_Dipole_Debye 6.88493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 308.37

PM7_COSMO_Volue_cubic_ang 334.8

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 3.1332837605316244

OPENEYE_Name 5-hydroxy-1-[4-(methylsulfamoylmethyl)phenyl]pyrazole-3-carboxylic acid

SMILES c1cc(ccc1CS(=O)(=O)NC)n2c(cc(n2)C(=O)O)O

Canonical_SMILES CNS(=O)(=O)Cc1ccc(cc1)n1nc(cc1O)C(=O)O

InChI 1/C12H13N3O5S/c1-13-21(19,20)7-8-2-4-9(5-3-8)15-11(16)6-10(14-15)12(17)18/h2-6,13,16H,7H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C12H13N3O5S/c1-13-21(19,20)7-8-2-4-9(5-3-8)15-11(16)6-10(14-15)12(17)18/h2-6,13,16H,7H2,1H3,(H,17,18)

AuxInfo 1/1/N:11,1,2,3,4,5,12,6,7,8,9,10,15,13,14,19,16,20,17,18,21/E:(2,3)(4,5)(17,18)(19,20)/F:11,1,2,3,4,5,12,6,7,8,9,10,15,13,14,19,20,16,17,18,21/E:(2,3)(4,5)(19,20)/CRV:21.6/rA:34nCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;s6;d8;s7s9s13;s11;d10;;;s9;s10;s12s15d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s15;s19;s20;/rC:3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;4.1777,1.8781,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;7.2414,3.779,0;5.1292,2.1857,0;.5008,1.5426,0;1.3133,.9518,0;7.0321,2.8011,0;-1.466,2.2385,0;6.3883,1.5419,0;5.773,3.4449,0;1.5883,-.8097,0;-2.0006,.591,0;6.0806,2.4934,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;7.7303,3.6743,0;6.7525,3.8836,0;7.3461,4.2679,0;5.283,1.71,0;4.9753,2.6615,0;7.4032,2.466,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5186888_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186888_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186888_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186888_t0.sdf

Formula	C₁₂H₁₃N₃O₅S
MW	311.31
InChIKey	DEUBEDRAYJAPKX-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.45
logP	1.797
PSA	129.9
MR	74.085
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.42036
PM7_Total_Energy_ev	-3859.59254
PM7_Electronic_Energy_ev	-24660.59805
PM7_Dipole_Debye	6.88493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	308.37
PM7_COSMO_Volue_cubic_ang	334.8
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	3.1332837605316244
OPENEYE_Name	5-hydroxy-1-[4-(methylsulfamoylmethyl)phenyl]pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1CS(=O)(=O)NC)n2c(cc(n2)C(=O)O)O
Canonical_SMILES	CNS(=O)(=O)Cc1ccc(cc1)n1nc(cc1O)C(=O)O
InChI	1/C12H13N3O5S/c1-13-21(19,20)7-8-2-4-9(5-3-8)15-11(16)6-10(14-15)12(17)18/h2-6,13,16H,7H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C12H13N3O5S/c1-13-21(19,20)7-8-2-4-9(5-3-8)15-11(16)6-10(14-15)12(17)18/h2-6,13,16H,7H2,1H3,(H,17,18)
AuxInfo	1/1/N:11,1,2,3,4,5,12,6,7,8,9,10,15,13,14,19,16,20,17,18,21/E:(2,3)(4,5)(17,18)(19,20)/F:11,1,2,3,4,5,12,6,7,8,9,10,15,13,14,19,20,16,17,18,21/E:(2,3)(4,5)(19,20)/CRV:21.6/rA:34nCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;s6;d8;s7s9s13;s11;d10;;;s9;s10;s12s15d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s15;s19;s20;/rC:3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;4.1777,1.8781,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;7.2414,3.779,0;5.1292,2.1857,0;.5008,1.5426,0;1.3133,.9518,0;7.0321,2.8011,0;-1.466,2.2385,0;6.3883,1.5419,0;5.773,3.4449,0;1.5883,-.8097,0;-2.0006,.591,0;6.0806,2.4934,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;7.7303,3.6743,0;6.7525,3.8836,0;7.3461,4.2679,0;5.283,1.71,0;4.9753,2.6615,0;7.4032,2.466,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5186888_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186888_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186888_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186888_t0.sdf