CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192319_t0 (2534694)

Formula C₁₁H₁₀N₂O₄

MW 234.21

InChIKey MFYWQWBGPVYEKU-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.61

logP 1.2847

PSA 84.58

MR 59.0383

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.37284

PM7_Total_Energy_ev -3037.80648

PM7_Electronic_Energy_ev -17424.9619

PM7_Dipole_Debye 5.77218

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 250.62

PM7_COSMO_Volue_cubic_ang 259.15

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 2.8145372571497527

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

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

Canonical_SMILES COc1ccc(cc1)n1nc(cc1O)C(=O)O

InChI 1/C11H10N2O4/c1-17-8-4-2-7(3-5-8)13-10(14)6-9(12-13)11(15)16/h2-6,14H,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C11H10N2O4/c1-17-8-4-2-7(3-5-8)13-10(14)6-9(12-13)11(15)16/h2-6,14H,1H3,(H,15,16)

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,8,9,10,12,13,15,14,16,17/E:(2,3)(4,5)(15,16)/F:11,1,2,3,4,5,6,7,8,9,10,12,13,15,16,14,17/E:(2,3)(4,5)/rA:27nCCCCCCCCCCCNNOOOOHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;d8;s6s9s12;d10;s9;s10;s7s11;s1;s2;s3;s4;s5;s11;s11;s11;s15;s16;/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;5.3384,3.1636,0;.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;4.8495,3.2682,0;5.8274,3.0589,0;5.4431,3.6525,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5192319_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192319_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192319_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192319_t0.sdf

Formula	C₁₁H₁₀N₂O₄
MW	234.21
InChIKey	MFYWQWBGPVYEKU-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.61
logP	1.2847
PSA	84.58
MR	59.0383
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.37284
PM7_Total_Energy_ev	-3037.80648
PM7_Electronic_Energy_ev	-17424.9619
PM7_Dipole_Debye	5.77218
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	250.62
PM7_COSMO_Volue_cubic_ang	259.15
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	2.8145372571497527
OPENEYE_Name	5-hydroxy-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1n2c(cc(n2)C(=O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)n1nc(cc1O)C(=O)O
InChI	1/C11H10N2O4/c1-17-8-4-2-7(3-5-8)13-10(14)6-9(12-13)11(15)16/h2-6,14H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C11H10N2O4/c1-17-8-4-2-7(3-5-8)13-10(14)6-9(12-13)11(15)16/h2-6,14H,1H3,(H,15,16)
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,8,9,10,12,13,15,14,16,17/E:(2,3)(4,5)(15,16)/F:11,1,2,3,4,5,6,7,8,9,10,12,13,15,16,14,17/E:(2,3)(4,5)/rA:27nCCCCCCCCCCCNNOOOOHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;d8;s6s9s12;d10;s9;s10;s7s11;s1;s2;s3;s4;s5;s11;s11;s11;s15;s16;/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;5.3384,3.1636,0;.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;4.8495,3.2682,0;5.8274,3.0589,0;5.4431,3.6525,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5192319_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192319_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192319_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192319_t0.sdf