CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195733_t0 (2538463)

Formula C₁₀H₇ClN₂O₃

MW 238.63

InChIKey KTMYXXQWWSANLJ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 4

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 -0.85

logP 1.9295

PSA 75.35

MR 57.5563

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.31121

PM7_Total_Energy_ev -2846.41404

PM7_Electronic_Energy_ev -15585.19039

PM7_Dipole_Debye 4.31402

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 240.77

PM7_COSMO_Volue_cubic_ang 249.18

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -5.341

PM7_Electronigativity_ev 5.341

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 3.384703488372093

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

SMILES c1cc(ccc1n2c(cc(n2)C(=O)O)O)Cl

Canonical_SMILES Clc1ccc(cc1)n1nc(cc1O)C(=O)O

InChI 1/C10H7ClN2O3/c11-6-1-3-7(4-2-6)13-9(14)5-8(12-13)10(15)16/h1-5,14H,(H,15,16)/f/h15H

InChI_3D 1S/C10H7ClN2O3/c11-6-1-3-7(4-2-6)13-9(14)5-8(12-13)10(15)16/h1-5,14H,(H,15,16)

AuxInfo 1/1/N:3,4,1,2,5,7,6,8,9,10,16,11,12,14,13,15/E:(1,2)(3,4)(15,16)/F:3,4,1,2,5,7,6,8,9,10,16,11,12,14,15,13/E:(1,2)(3,4)/rA:23nCCCCCCCCCCNNOOOClHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;d8;s6s9s11;d10;s9;s10;s7;s1;s2;s3;s4;s5;s14;s15;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;;2.2648,1.2595,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;1.5883,-.8097,0;-2.0006,.591,0;5.1292,2.1857,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-.2944,-.4041,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5195733_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195733_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195733_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195733_t0.sdf

Formula	C₁₀H₇ClN₂O₃
MW	238.63
InChIKey	KTMYXXQWWSANLJ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	4
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	-0.85
logP	1.9295
PSA	75.35
MR	57.5563
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.31121
PM7_Total_Energy_ev	-2846.41404
PM7_Electronic_Energy_ev	-15585.19039
PM7_Dipole_Debye	4.31402
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	240.77
PM7_COSMO_Volue_cubic_ang	249.18
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-5.341
PM7_Electronigativity_ev	5.341
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	3.384703488372093
OPENEYE_Name	1-(4-chlorophenyl)-5-hydroxy-pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1n2c(cc(n2)C(=O)O)O)Cl
Canonical_SMILES	Clc1ccc(cc1)n1nc(cc1O)C(=O)O
InChI	1/C10H7ClN2O3/c11-6-1-3-7(4-2-6)13-9(14)5-8(12-13)10(15)16/h1-5,14H,(H,15,16)/f/h15H
InChI_3D	1S/C10H7ClN2O3/c11-6-1-3-7(4-2-6)13-9(14)5-8(12-13)10(15)16/h1-5,14H,(H,15,16)
AuxInfo	1/1/N:3,4,1,2,5,7,6,8,9,10,16,11,12,14,13,15/E:(1,2)(3,4)(15,16)/F:3,4,1,2,5,7,6,8,9,10,16,11,12,14,15,13/E:(1,2)(3,4)/rA:23nCCCCCCCCCCNNOOOClHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;d8;s6s9s11;d10;s9;s10;s7;s1;s2;s3;s4;s5;s14;s15;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;;2.2648,1.2595,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;1.5883,-.8097,0;-2.0006,.591,0;5.1292,2.1857,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-.2944,-.4041,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5195733_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195733_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195733_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195733_t0.sdf