CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186162_t1 (2527988)

Formula C₁₁H₈BrN₂O₃

MW 296.1

InChIKey PJHXJOKWYFKYSM-IDVOUIFSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 1.9347

PSA 75.09

MR 66.015

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.59927

PM7_Total_Energy_ev -2940.56408

PM7_Electronic_Energy_ev -16918.6787

PM7_Dipole_Debye 20.42934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.674

PM7_LUMO_Energy_ev 1.878

PM7_COSMO_Area_square_ang 258.87

PM7_COSMO_Volue_cubic_ang 274.18

PM7_Electron_Affinity_ev -1.878

PM7_Ionization_Energy_ev 5.674

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -1.898

PM7_Electronigativity_ev 1.898

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 0.47701324152542374

OPENEYE_Name 2-(3-bromo-4-methyl-phenyl)-3-oxo-1~{H}-pyrazole-5-carboxylate

SMILES c1cc(cc(c1C)Br)n2c(=O)cc([nH]2)C(=O)[O-]

Canonical_SMILES OC(=O)c1[nH]n(c(=O)c1)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/h2-5,13H,1H3,(H,16,17)/p-1/fC11H8BrN2O3/q-1

InChI_3D 1S/C11H9BrN2O3/c1-6-2-3-7(4-8(6)12)14-10(15)5-9(13-14)11(16)17/h2-5,13H,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:m/E:m/rA:25nCCCCCCCCCCCNNOOO-BrHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s4;s8;s5;s8;s6s9s12;d10;d9;s10;s7;s1;s2;s3;s4;s11;s11;s11;s12;/rC:-.3727,4.0426,0;-.3668,3.0425,0;1.3683,3.0478,0;;.4963,4.5478,0;.4993,2.5426,0;1.3712,4.0529,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;.4904,5.5477,0;1.3133,.9518,0;.5008,1.5426,0;1.1805,-1.7228,0;-1.2577,1.2604,0;2.583,-.7064,0;2.2358,4.5555,0;-.8068,4.2906,0;-.7991,2.7913,0;1.8013,2.7978,0;-.2944,-.4041,0;-.0096,5.5448,0;.9904,5.5507,0;.4874,6.0477,0;1.789,1.1056,0;

Duplicates CHEMBL5186162_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186162_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186162_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186162_t1.sdf

Formula	C₁₁H₈BrN₂O₃
MW	296.1
InChIKey	PJHXJOKWYFKYSM-IDVOUIFSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	1.9347
PSA	75.09
MR	66.015
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.59927
PM7_Total_Energy_ev	-2940.56408
PM7_Electronic_Energy_ev	-16918.6787
PM7_Dipole_Debye	20.42934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.674
PM7_LUMO_Energy_ev	1.878
PM7_COSMO_Area_square_ang	258.87
PM7_COSMO_Volue_cubic_ang	274.18
PM7_Electron_Affinity_ev	-1.878
PM7_Ionization_Energy_ev	5.674
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-1.898
PM7_Electronigativity_ev	1.898
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	0.47701324152542374
OPENEYE_Name	2-(3-bromo-4-methyl-phenyl)-3-oxo-1~{H}-pyrazole-5-carboxylate
SMILES	c1cc(cc(c1C)Br)n2c(=O)cc([nH]2)C(=O)[O-]
Canonical_SMILES	OC(=O)c1[nH]n(c(=O)c1)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/h2-5,13H,1H3,(H,16,17)/p-1/fC11H8BrN2O3/q-1
InChI_3D	1S/C11H9BrN2O3/c1-6-2-3-7(4-8(6)12)14-10(15)5-9(13-14)11(16)17/h2-5,13H,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:m/E:m/rA:25nCCCCCCCCCCCNNOOO-BrHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s4;s8;s5;s8;s6s9s12;d10;d9;s10;s7;s1;s2;s3;s4;s11;s11;s11;s12;/rC:-.3727,4.0426,0;-.3668,3.0425,0;1.3683,3.0478,0;;.4963,4.5478,0;.4993,2.5426,0;1.3712,4.0529,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;.4904,5.5477,0;1.3133,.9518,0;.5008,1.5426,0;1.1805,-1.7228,0;-1.2577,1.2604,0;2.583,-.7064,0;2.2358,4.5555,0;-.8068,4.2906,0;-.7991,2.7913,0;1.8013,2.7978,0;-.2944,-.4041,0;-.0096,5.5448,0;.9904,5.5507,0;.4874,6.0477,0;1.789,1.1056,0;
Duplicates	CHEMBL5186162_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186162_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186162_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186162_t1.sdf