CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192668_t0 (2535081)

Formula C₁₁H₁₀N₂O₃

MW 218.21

InChIKey APMCXGLYMGIOIQ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

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 -1.17

logP 1.5845

PSA 75.35

MR 57.5123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.42978

PM7_Total_Energy_ev -2743.05084

PM7_Electronic_Energy_ev -15634.61124

PM7_Dipole_Debye 4.37563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 240.04

PM7_COSMO_Volue_cubic_ang 247.07

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 2.917854934636674

OPENEYE_Name 5-hydroxy-1-(p-tolyl)pyrazole-3-carboxylic acid

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

Canonical_SMILES Cc1ccc(cc1)n1nc(cc1O)C(=O)O

InChI 1/C11H10N2O3/c1-7-2-4-8(5-3-7)13-10(14)6-9(12-13)11(15)16/h2-6,14H,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C11H10N2O3/c1-7-2-4-8(5-3-7)13-10(14)6-9(12-13)11(15)16/h2-6,14H,1H3,(H,15,16)

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,8,9,10,12,13,15,14,16/E:(2,3)(4,5)(15,16)/F:11,1,2,3,4,5,6,7,8,9,10,12,13,15,16,14/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;s6;d8;s7s9s12;d10;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s15;s16;/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;5.1292,2.1857,0;.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;4.9753,2.6615,0;5.283,1.71,0;5.6049,2.3396,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5192668_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192668_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192668_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192668_t0.sdf

Formula	C₁₁H₁₀N₂O₃
MW	218.21
InChIKey	APMCXGLYMGIOIQ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
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	-1.17
logP	1.5845
PSA	75.35
MR	57.5123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.42978
PM7_Total_Energy_ev	-2743.05084
PM7_Electronic_Energy_ev	-15634.61124
PM7_Dipole_Debye	4.37563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	240.04
PM7_COSMO_Volue_cubic_ang	247.07
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	2.917854934636674
OPENEYE_Name	5-hydroxy-1-(p-tolyl)pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1C)n2c(cc(n2)C(=O)O)O
Canonical_SMILES	Cc1ccc(cc1)n1nc(cc1O)C(=O)O
InChI	1/C11H10N2O3/c1-7-2-4-8(5-3-7)13-10(14)6-9(12-13)11(15)16/h2-6,14H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C11H10N2O3/c1-7-2-4-8(5-3-7)13-10(14)6-9(12-13)11(15)16/h2-6,14H,1H3,(H,15,16)
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,8,9,10,12,13,15,14,16/E:(2,3)(4,5)(15,16)/F:11,1,2,3,4,5,6,7,8,9,10,12,13,15,16,14/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;s6;d8;s7s9s12;d10;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s15;s16;/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;5.1292,2.1857,0;.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;4.9753,2.6615,0;5.283,1.71,0;5.6049,2.3396,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5192668_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192668_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192668_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192668_t0.sdf