CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194233_t0 (2536826)

Formula C₁₃H₁₄N₂O₃

MW 246.27

InChIKey OTCHIELEZCCFJK-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 2.3995

PSA 75.35

MR 67.1263

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.17097

PM7_Total_Energy_ev -3042.93647

PM7_Electronic_Energy_ev -18938.74855

PM7_Dipole_Debye 4.28182

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 274.79

PM7_COSMO_Volue_cubic_ang 291.81

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 2.9045760971879044

OPENEYE_Name 5-hydroxy-1-(4-isopropylphenyl)pyrazole-3-carboxylic acid

SMILES c1cc(ccc1C(C)C)n2c(cc(n2)C(=O)O)O

Canonical_SMILES CC(c1ccc(cc1)n1nc(cc1O)C(=O)O)C

InChI 1/C13H14N2O3/c1-8(2)9-3-5-10(6-4-9)15-12(16)7-11(14-15)13(17)18/h3-8,16H,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C13H14N2O3/c1-8(2)9-3-5-10(6-4-9)15-12(16)7-11(14-15)13(17)18/h3-8,16H,1-2H3,(H,17,18)

AuxInfo 1/1/N:11,12,1,2,3,4,5,13,6,7,8,9,10,14,15,17,16,18/E:(1,2)(3,4)(5,6)(17,18)/F:11,12,1,2,3,4,5,13,6,7,8,9,10,14,15,17,18,16/E:(1,2)(3,4)(5,6)/rA:32nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;;s6s11s12;d8;s7s9s14;d10;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s17;s18;/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;5.5351,3.368,0;6.1505,1.465,0;5.8428,2.4165,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;1.5883,-.8097,0;-2.0006,.591,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;5.0593,3.2141,0;6.0108,3.5218,0;5.3812,3.8437,0;6.6262,1.6188,0;5.6747,1.3112,0;6.3043,.9893,0;6.3185,2.5703,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5194233_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194233_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194233_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194233_t0.sdf

Formula	C₁₃H₁₄N₂O₃
MW	246.27
InChIKey	OTCHIELEZCCFJK-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	2.3995
PSA	75.35
MR	67.1263
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.17097
PM7_Total_Energy_ev	-3042.93647
PM7_Electronic_Energy_ev	-18938.74855
PM7_Dipole_Debye	4.28182
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	274.79
PM7_COSMO_Volue_cubic_ang	291.81
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	2.9045760971879044
OPENEYE_Name	5-hydroxy-1-(4-isopropylphenyl)pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1C(C)C)n2c(cc(n2)C(=O)O)O
Canonical_SMILES	CC(c1ccc(cc1)n1nc(cc1O)C(=O)O)C
InChI	1/C13H14N2O3/c1-8(2)9-3-5-10(6-4-9)15-12(16)7-11(14-15)13(17)18/h3-8,16H,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C13H14N2O3/c1-8(2)9-3-5-10(6-4-9)15-12(16)7-11(14-15)13(17)18/h3-8,16H,1-2H3,(H,17,18)
AuxInfo	1/1/N:11,12,1,2,3,4,5,13,6,7,8,9,10,14,15,17,16,18/E:(1,2)(3,4)(5,6)(17,18)/F:11,12,1,2,3,4,5,13,6,7,8,9,10,14,15,17,18,16/E:(1,2)(3,4)(5,6)/rA:32nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;;s6s11s12;d8;s7s9s14;d10;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s17;s18;/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;5.5351,3.368,0;6.1505,1.465,0;5.8428,2.4165,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;1.5883,-.8097,0;-2.0006,.591,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;5.0593,3.2141,0;6.0108,3.5218,0;5.3812,3.8437,0;6.6262,1.6188,0;5.6747,1.3112,0;6.3043,.9893,0;6.3185,2.5703,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5194233_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194233_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194233_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194233_t0.sdf