CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186162_t0 (2527987)

Formula C₁₁H₉BrN₂O₃

MW 297.11

InChIKey NQGDETVTUNMWRU-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

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 -0.37

logP 2.347

PSA 75.35

MR 65.2123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.25859

PM7_Total_Energy_ev -2951.92349

PM7_Electronic_Energy_ev -17197.00099

PM7_Dipole_Debye 5.56088

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 261.84

PM7_COSMO_Volue_cubic_ang 276.4

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -5.181

PM7_Electronigativity_ev 5.181

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 3.1789153244907626

OPENEYE_Name 1-(3-bromo-4-methyl-phenyl)-5-hydroxy-pyrazole-3-carboxylic acid

SMILES c1cc(cc(c1C)Br)n2c(cc(n2)C(=O)O)O

Canonical_SMILES OC(=O)c1nn(c(c1)O)c1ccc(c(c1)Br)C

InChI 1/C11H9BrN2O3/c1-6-2-3-7(4-8(6)12)14-10(15)5-9(13-14)11(16)17/h2-5,15H,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C11H9BrN2O3/c1-6-2-3-7(4-8(6)12)14-10(15)5-9(13-14)11(16)17/h2-5,15H,1H3,(H,16,17)

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,8,9,10,17,12,13,15,14,16/E:(16,17)/F:11,1,2,3,4,5,6,7,8,9,10,17,12,13,15,16,14/rA:26nCCCCCCCCCCCNNOOOBrHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4;d4;s8;s5;d8;s6s9s12;d10;s9;s10;s7;s1;s2;s3;s4;s11;s11;s11;s15;s16;/rC:3.4257,2.5489,0;2.4755,2.2371,0;3.0118,.5869,0;;4.1727,1.8763,0;2.2648,1.2595,0;3.9696,.8919,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;5.1228,2.1882,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;1.5883,-.8097,0;-2.0006,.591,0;4.7128,.2228,0;3.5289,3.0381,0;2.1039,2.5716,0;2.9065,.0981,0;-.2944,-.4041,0;5.2788,1.7131,0;4.9669,2.6633,0;5.5979,2.3441,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5186162_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186162_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186162_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186162_t0.sdf

Formula	C₁₁H₉BrN₂O₃
MW	297.11
InChIKey	NQGDETVTUNMWRU-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
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	-0.37
logP	2.347
PSA	75.35
MR	65.2123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.25859
PM7_Total_Energy_ev	-2951.92349
PM7_Electronic_Energy_ev	-17197.00099
PM7_Dipole_Debye	5.56088
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	261.84
PM7_COSMO_Volue_cubic_ang	276.4
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-5.181
PM7_Electronigativity_ev	5.181
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	3.1789153244907626
OPENEYE_Name	1-(3-bromo-4-methyl-phenyl)-5-hydroxy-pyrazole-3-carboxylic acid
SMILES	c1cc(cc(c1C)Br)n2c(cc(n2)C(=O)O)O
Canonical_SMILES	OC(=O)c1nn(c(c1)O)c1ccc(c(c1)Br)C
InChI	1/C11H9BrN2O3/c1-6-2-3-7(4-8(6)12)14-10(15)5-9(13-14)11(16)17/h2-5,15H,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C11H9BrN2O3/c1-6-2-3-7(4-8(6)12)14-10(15)5-9(13-14)11(16)17/h2-5,15H,1H3,(H,16,17)
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,8,9,10,17,12,13,15,14,16/E:(16,17)/F:11,1,2,3,4,5,6,7,8,9,10,17,12,13,15,16,14/rA:26nCCCCCCCCCCCNNOOOBrHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4;d4;s8;s5;d8;s6s9s12;d10;s9;s10;s7;s1;s2;s3;s4;s11;s11;s11;s15;s16;/rC:3.4257,2.5489,0;2.4755,2.2371,0;3.0118,.5869,0;;4.1727,1.8763,0;2.2648,1.2595,0;3.9696,.8919,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;5.1228,2.1882,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;1.5883,-.8097,0;-2.0006,.591,0;4.7128,.2228,0;3.5289,3.0381,0;2.1039,2.5716,0;2.9065,.0981,0;-.2944,-.4041,0;5.2788,1.7131,0;4.9669,2.6633,0;5.5979,2.3441,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5186162_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186162_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186162_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186162_t0.sdf