CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187025 (2528904)

Formula C₁₆H₁₅N₃O₄S₂

MW 377.43

InChIKey LZYVEGOPOFHQPI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 3.8199

PSA 137.91

MR 95.375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.8875

PM7_Total_Energy_ev -4258.97973

PM7_Electronic_Energy_ev -30850.79273

PM7_Dipole_Debye 6.81922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 365.83

PM7_COSMO_Volue_cubic_ang 415.56

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 3.140717904380536

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

SMILES c1cc(ccc1CS(=O)(=O)NC)n2c(cc(n2)C(=O)O)c3ccsc3

Canonical_SMILES CNS(=O)(=O)Cc1ccc(cc1)n1nc(cc1c1cscc1)C(=O)O

InChI 1/C16H15N3O4S2/c1-17-25(22,23)10-11-2-4-13(5-3-11)19-15(12-6-7-24-9-12)8-14(18-19)16(20)21/h2-9,17H,10H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H15N3O4S2/c1-17-25(22,23)10-11-2-4-13(5-3-11)19-15(12-6-7-24-9-12)8-14(18-19)16(20)21/h2-9,17H,10H2,1H3,(H,20,21)

AuxInfo 1/1/N:15,1,2,3,4,5,7,6,8,16,10,9,11,13,12,14,19,17,18,20,23,21,22,24,25/E:(2,3)(4,5)(20,21)(22,23)/F:15,1,2,3,4,5,7,6,8,16,10,9,11,13,12,14,19,17,18,23,20,21,22,24,25/E:(2,3)(4,5)(22,23)/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;;s5d8;s1d2;s3d4;d6s9;s6;s13;;s10;d13;s11s12s17;s15;d14;;;s14;s7s8;s16s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s19;s23;/rC:4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;2.5898,-.8097,0;;2.8963,-1.7615,0;1.2765,-1.7615,0;1.5883,-.8097,0;4.8913,2.1088,0;2.9784,1.4902,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;8.4879,2.3617,0;5.8428,2.4165,0;.5008,1.5426,0;1.3133,.9518,0;7.7457,3.0319,0;-1.466,2.2385,0;6.4866,3.6757,0;7.1019,1.7727,0;-2.0006,.591,0;2.089,-2.3523,0;6.7943,2.7242,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;2.8842,-.4056,0;-.2944,-.4041,0;3.3719,-1.9158,0;.8008,-1.9154,0;8.823,2.7328,0;8.1529,1.9906,0;8.8591,2.0266,0;5.6889,2.8922,0;5.9966,1.9408,0;7.8504,3.5208,0;-2.4761,.7453,0;

Duplicates CHEMBL5187025

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187025.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187025.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187025.sdf

Formula	C₁₆H₁₅N₃O₄S₂
MW	377.43
InChIKey	LZYVEGOPOFHQPI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	3.8199
PSA	137.91
MR	95.375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.8875
PM7_Total_Energy_ev	-4258.97973
PM7_Electronic_Energy_ev	-30850.79273
PM7_Dipole_Debye	6.81922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	365.83
PM7_COSMO_Volue_cubic_ang	415.56
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	3.140717904380536
OPENEYE_Name	1-[4-(methylsulfamoylmethyl)phenyl]-5-(3-thienyl)pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1CS(=O)(=O)NC)n2c(cc(n2)C(=O)O)c3ccsc3
Canonical_SMILES	CNS(=O)(=O)Cc1ccc(cc1)n1nc(cc1c1cscc1)C(=O)O
InChI	1/C16H15N3O4S2/c1-17-25(22,23)10-11-2-4-13(5-3-11)19-15(12-6-7-24-9-12)8-14(18-19)16(20)21/h2-9,17H,10H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H15N3O4S2/c1-17-25(22,23)10-11-2-4-13(5-3-11)19-15(12-6-7-24-9-12)8-14(18-19)16(20)21/h2-9,17H,10H2,1H3,(H,20,21)
AuxInfo	1/1/N:15,1,2,3,4,5,7,6,8,16,10,9,11,13,12,14,19,17,18,20,23,21,22,24,25/E:(2,3)(4,5)(20,21)(22,23)/F:15,1,2,3,4,5,7,6,8,16,10,9,11,13,12,14,19,17,18,23,20,21,22,24,25/E:(2,3)(4,5)(22,23)/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;;s5d8;s1d2;s3d4;d6s9;s6;s13;;s10;d13;s11s12s17;s15;d14;;;s14;s7s8;s16s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s19;s23;/rC:4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;2.5898,-.8097,0;;2.8963,-1.7615,0;1.2765,-1.7615,0;1.5883,-.8097,0;4.8913,2.1088,0;2.9784,1.4902,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;8.4879,2.3617,0;5.8428,2.4165,0;.5008,1.5426,0;1.3133,.9518,0;7.7457,3.0319,0;-1.466,2.2385,0;6.4866,3.6757,0;7.1019,1.7727,0;-2.0006,.591,0;2.089,-2.3523,0;6.7943,2.7242,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;2.8842,-.4056,0;-.2944,-.4041,0;3.3719,-1.9158,0;.8008,-1.9154,0;8.823,2.7328,0;8.1529,1.9906,0;8.8591,2.0266,0;5.6889,2.8922,0;5.9966,1.9408,0;7.8504,3.5208,0;-2.4761,.7453,0;
Duplicates	CHEMBL5187025
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187025.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187025.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187025.sdf