CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191814_t0 (2534151)

Formula C₁₃H₁₅N₃O₅S

MW 325.34

InChIKey IDWAHCJRAHXHKT-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

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 -2.15

logP 2.1054

PSA 129.9

MR 79.051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.4565

PM7_Total_Energy_ev -4009.75239

PM7_Electronic_Energy_ev -26780.10978

PM7_Dipole_Debye 6.84438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 322.6

PM7_COSMO_Volue_cubic_ang 355.35

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 3.070532308059132

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

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

Canonical_SMILES CNS(=O)(=O)Cc1ccc(cc1)n1nc(c(c1O)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/h3-6,14,17H,7H2,1-2H3,(H,18,19)/f/h18H

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/h3-6,14,17H,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:11,12,1,2,3,4,13,6,5,7,8,9,10,16,14,15,20,21,17,18,19,22/E:(3,4)(5,6)(20,21)/CRV:22.6/rA:37nCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;s6;d6;s8;s6;;s5;d8;s7s9s14;s12;d10;;;s9;s10;s13s16d18d19;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s16;s20;s21;/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;-.5888,-.8082,0;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;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;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 CHEMBL5191814_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191814_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191814_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191814_t0.sdf

Formula	C₁₃H₁₅N₃O₅S
MW	325.34
InChIKey	IDWAHCJRAHXHKT-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
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	-2.15
logP	2.1054
PSA	129.9
MR	79.051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.4565
PM7_Total_Energy_ev	-4009.75239
PM7_Electronic_Energy_ev	-26780.10978
PM7_Dipole_Debye	6.84438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	322.6
PM7_COSMO_Volue_cubic_ang	355.35
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	3.070532308059132
OPENEYE_Name	5-hydroxy-4-methyl-1-[4-(methylsulfamoylmethyl)phenyl]pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1CS(=O)(=O)NC)n2c(c(c(n2)C(=O)O)C)O
Canonical_SMILES	CNS(=O)(=O)Cc1ccc(cc1)n1nc(c(c1O)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/h3-6,14,17H,7H2,1-2H3,(H,18,19)/f/h18H
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/h3-6,14,17H,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:11,12,1,2,3,4,13,6,5,7,8,9,10,16,14,15,20,21,17,18,19,22/E:(3,4)(5,6)(20,21)/CRV:22.6/rA:37nCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;s6;d6;s8;s6;;s5;d8;s7s9s14;s12;d10;;;s9;s10;s13s16d18d19;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s16;s20;s21;/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;-.5888,-.8082,0;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;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;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	CHEMBL5191814_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191814_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191814_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191814_t0.sdf