CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191814_t1 (2534152)

Formula C₁₃H₁₄N₃O₅S

MW 324.33

InChIKey WIJALFBZKCFOFK-KQDXRVDZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.43

logP 1.6931

PSA 129.64

MR 79.8537

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.38193

PM7_Total_Energy_ev -3998.28852

PM7_Electronic_Energy_ev -26390.3196

PM7_Dipole_Debye 24.83428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.402

PM7_LUMO_Energy_ev 1.944

PM7_COSMO_Area_square_ang 321.34

PM7_COSMO_Volue_cubic_ang 351.08

PM7_Electron_Affinity_ev -1.944

PM7_Ionization_Energy_ev 5.402

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -1.729

PM7_Electronigativity_ev 1.729

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 0.40694813503947724

OPENEYE_Name 4-methyl-2-[4-(methylsulfamoylmethyl)phenyl]-3-oxo-1~{H}-pyrazole-5-carboxylate

SMILES c1cc(ccc1CS(=O)(=O)NC)n2c(=O)c(c([nH]2)C(=O)[O-])C

Canonical_SMILES CNS(=O)(=O)Cc1ccc(cc1)n1[nH]c(c(c1=O)C)C(=O)O

InChI 1/C13H15N3O5S/c1-8-11(13(18)19)15-16(12(8)17)10-5-3-9(4-6-10)7-22(20,21)14-2/h3-6,14-15H,7H2,1-2H3,(H,18,19)/p-1/fC13H14N3O5S/q-1

InChI_3D 1S/C13H15N3O5S/c1-8-11(13(18)19)15-16(12(8)17)10-5-3-9(4-6-10)7-22(20,21)14-2/h3-6,14-15H,7H2,1-2H3,(H,18,19)

AuxInfo 1/1/N:11,12,1,2,3,4,13,6,5,7,8,9,10,16,14,15,20,17,21,18,19,22/E:(3,4)(5,6)(18,19)(20,21)/F:m/E:m/CRV:22.6/rA:36nCCCCCCCCCCCCCNNNOOOOO-SHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;s8;s6;;s5;s8;s7s9s14;s12;d10;;;d9;s10;s13s16d18d19;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4962,4.553,0;;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-.5888,-.8082,0;1.3569,8.0543,0;.4947,5.553,0;1.3133,.9518,0;.5008,1.5426,0;.4916,7.553,0;1.1805,-1.7228,0;-.5069,6.5515,0;1.4931,6.5545,0;-1.2577,1.2604,0;2.583,-.7064,0;.4931,6.553,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.6075,7.6217,0;1.1062,8.4869,0;1.7895,8.305,0;-.0053,5.5522,0;.9947,5.5538,0;1.789,1.1056,0;.0582,7.8023,0;

Duplicates CHEMBL5191814_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191814_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191814_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191814_t1.sdf

Formula	C₁₃H₁₄N₃O₅S
MW	324.33
InChIKey	WIJALFBZKCFOFK-KQDXRVDZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.43
logP	1.6931
PSA	129.64
MR	79.8537
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.38193
PM7_Total_Energy_ev	-3998.28852
PM7_Electronic_Energy_ev	-26390.3196
PM7_Dipole_Debye	24.83428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.402
PM7_LUMO_Energy_ev	1.944
PM7_COSMO_Area_square_ang	321.34
PM7_COSMO_Volue_cubic_ang	351.08
PM7_Electron_Affinity_ev	-1.944
PM7_Ionization_Energy_ev	5.402
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-1.729
PM7_Electronigativity_ev	1.729
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	0.40694813503947724
OPENEYE_Name	4-methyl-2-[4-(methylsulfamoylmethyl)phenyl]-3-oxo-1~{H}-pyrazole-5-carboxylate
SMILES	c1cc(ccc1CS(=O)(=O)NC)n2c(=O)c(c([nH]2)C(=O)[O-])C
Canonical_SMILES	CNS(=O)(=O)Cc1ccc(cc1)n1[nH]c(c(c1=O)C)C(=O)O
InChI	1/C13H15N3O5S/c1-8-11(13(18)19)15-16(12(8)17)10-5-3-9(4-6-10)7-22(20,21)14-2/h3-6,14-15H,7H2,1-2H3,(H,18,19)/p-1/fC13H14N3O5S/q-1
InChI_3D	1S/C13H15N3O5S/c1-8-11(13(18)19)15-16(12(8)17)10-5-3-9(4-6-10)7-22(20,21)14-2/h3-6,14-15H,7H2,1-2H3,(H,18,19)
AuxInfo	1/1/N:11,12,1,2,3,4,13,6,5,7,8,9,10,16,14,15,20,17,21,18,19,22/E:(3,4)(5,6)(18,19)(20,21)/F:m/E:m/CRV:22.6/rA:36nCCCCCCCCCCCCCNNNOOOOO-SHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;s8;s6;;s5;s8;s7s9s14;s12;d10;;;d9;s10;s13s16d18d19;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4962,4.553,0;;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-.5888,-.8082,0;1.3569,8.0543,0;.4947,5.553,0;1.3133,.9518,0;.5008,1.5426,0;.4916,7.553,0;1.1805,-1.7228,0;-.5069,6.5515,0;1.4931,6.5545,0;-1.2577,1.2604,0;2.583,-.7064,0;.4931,6.553,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.6075,7.6217,0;1.1062,8.4869,0;1.7895,8.305,0;-.0053,5.5522,0;.9947,5.5538,0;1.789,1.1056,0;.0582,7.8023,0;
Duplicates	CHEMBL5191814_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191814_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191814_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191814_t1.sdf