CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196291_t0 (2539056)

Formula C₁₃H₁₅N₃O₅S

MW 325.34

InChIKey TVAYLWFDVRTGQW-UHFFFAOYNA-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 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 1.8854

PSA 118.9

MR 78.4052

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.75449

PM7_Total_Energy_ev -4009.17274

PM7_Electronic_Energy_ev -26494.58177

PM7_Dipole_Debye 6.35607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 329.22

PM7_COSMO_Volue_cubic_ang 355.06

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 3.0013138625592415

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

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

Canonical_SMILES COC(=O)c1nn(c(c1)O)c1ccc(cc1)CS(=O)(=O)NC

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

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

AuxInfo 1/0/N:11,12,1,2,3,4,5,13,6,7,8,9,10,16,14,15,20,17,18,19,21,22/E:(3,4)(5,6)(19,20)/CRV:22.6/rA:37nCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;;s6;d8;s7s9s14;s11;d10;;;s9;s10s12;s13s16d18d19;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s16;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;-2.9517,.8996,0;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;-3.106,.424,0;-2.7974,1.3752,0;-3.4273,1.0539,0;5.283,1.71,0;4.9753,2.6615,0;7.4032,2.466,0;2.0856,-.7581,0;

Duplicates CHEMBL5196291_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196291_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196291_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196291_t0.sdf

Formula	C₁₃H₁₅N₃O₅S
MW	325.34
InChIKey	TVAYLWFDVRTGQW-UHFFFAOYNA-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	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	1.8854
PSA	118.9
MR	78.4052
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.75449
PM7_Total_Energy_ev	-4009.17274
PM7_Electronic_Energy_ev	-26494.58177
PM7_Dipole_Debye	6.35607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	329.22
PM7_COSMO_Volue_cubic_ang	355.06
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	3.0013138625592415
OPENEYE_Name	methyl 5-hydroxy-1-[4-(methylsulfamoylmethyl)phenyl]pyrazole-3-carboxylate
SMILES	c1cc(ccc1CS(=O)(=O)NC)n2c(cc(n2)C(=O)OC)O
Canonical_SMILES	COC(=O)c1nn(c(c1)O)c1ccc(cc1)CS(=O)(=O)NC
InChI	1/C13H15N3O5S/c1-14-22(19,20)8-9-3-5-10(6-4-9)16-12(17)7-11(15-16)13(18)21-2/h3-7,14,17H,8H2,1-2H3
InChI_3D	1S/C13H15N3O5S/c1-14-22(19,20)8-9-3-5-10(6-4-9)16-12(17)7-11(15-16)13(18)21-2/h3-7,14,17H,8H2,1-2H3
AuxInfo	1/0/N:11,12,1,2,3,4,5,13,6,7,8,9,10,16,14,15,20,17,18,19,21,22/E:(3,4)(5,6)(19,20)/CRV:22.6/rA:37nCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;;s6;d8;s7s9s14;s11;d10;;;s9;s10s12;s13s16d18d19;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s16;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;-2.9517,.8996,0;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;-3.106,.424,0;-2.7974,1.3752,0;-3.4273,1.0539,0;5.283,1.71,0;4.9753,2.6615,0;7.4032,2.466,0;2.0856,-.7581,0;
Duplicates	CHEMBL5196291_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196291_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196291_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196291_t0.sdf