CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193169_t0 (2535638)

Formula C₁₁H₇N₃O₃

MW 229.19

InChIKey RGHZDRQOMMAQRO-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP 1.14778

PSA 99.14

MR 57.2613

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.23455

PM7_Total_Energy_ev -2887.85651

PM7_Electronic_Energy_ev -16123.44715

PM7_Dipole_Debye 5.63173

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev -1.489

PM7_COSMO_Area_square_ang 246.25

PM7_COSMO_Volue_cubic_ang 253.49

PM7_Electron_Affinity_ev 1.489

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -5.6815

PM7_Electronigativity_ev 5.6815

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 3.8496651460942157

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

SMILES C(#N)c1ccc(cc1)n2c(cc(n2)C(=O)O)O

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

InChI 1/C11H7N3O3/c12-6-7-1-3-8(4-2-7)14-10(15)5-9(13-14)11(16)17/h1-5,15H,(H,16,17)/f/h16H

InChI_3D 1S/C11H7N3O3/c12-6-7-1-3-8(4-2-7)14-10(15)5-9(13-14)11(16)17/h1-5,15H,(H,16,17)

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10,11,12,13,14,16,15,17/E:(1,2)(3,4)(16,17)/F:2,3,4,5,6,1,7,8,9,10,11,12,13,14,16,17,15/E:(1,2)(3,4)/rA:24nCCCCCCCCCCCNNNOOOHHHHHHH/rB:;;d2;s3;;s1s2d3;s4d5;s6;d6;s9;t1;d9;s8s10s13;d11;s10;s11;s2;s3;s4;s5;s6;s16;s17;/rC:5.1292,2.1857,0;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;6.0806,2.4934,0;.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;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5193169_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193169_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193169_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193169_t0.sdf

Formula	C₁₁H₇N₃O₃
MW	229.19
InChIKey	RGHZDRQOMMAQRO-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	1.14778
PSA	99.14
MR	57.2613
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.23455
PM7_Total_Energy_ev	-2887.85651
PM7_Electronic_Energy_ev	-16123.44715
PM7_Dipole_Debye	5.63173
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	-1.489
PM7_COSMO_Area_square_ang	246.25
PM7_COSMO_Volue_cubic_ang	253.49
PM7_Electron_Affinity_ev	1.489
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-5.6815
PM7_Electronigativity_ev	5.6815
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	3.8496651460942157
OPENEYE_Name	1-(4-cyanophenyl)-5-hydroxy-pyrazole-3-carboxylic acid
SMILES	C(#N)c1ccc(cc1)n2c(cc(n2)C(=O)O)O
Canonical_SMILES	N#Cc1ccc(cc1)n1nc(cc1O)C(=O)O
InChI	1/C11H7N3O3/c12-6-7-1-3-8(4-2-7)14-10(15)5-9(13-14)11(16)17/h1-5,15H,(H,16,17)/f/h16H
InChI_3D	1S/C11H7N3O3/c12-6-7-1-3-8(4-2-7)14-10(15)5-9(13-14)11(16)17/h1-5,15H,(H,16,17)
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10,11,12,13,14,16,15,17/E:(1,2)(3,4)(16,17)/F:2,3,4,5,6,1,7,8,9,10,11,12,13,14,16,17,15/E:(1,2)(3,4)/rA:24nCCCCCCCCCCCNNNOOOHHHHHHH/rB:;;d2;s3;;s1s2d3;s4d5;s6;d6;s9;t1;d9;s8s10s13;d11;s10;s11;s2;s3;s4;s5;s6;s16;s17;/rC:5.1292,2.1857,0;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;6.0806,2.4934,0;.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;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5193169_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193169_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193169_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193169_t0.sdf