CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188997_t1 (2531021)

Formula C₁₀H₆BrN₂O₃

MW 282.07

InChIKey JDRCWOFUJUOTST-JMBBEVEJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

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 0.06

logP 1.6263

PSA 75.09

MR 61.049

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.27816

PM7_Total_Energy_ev -2790.06155

PM7_Electronic_Energy_ev -15508.17879

PM7_Dipole_Debye 17.13746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.439

PM7_LUMO_Energy_ev 1.843

PM7_COSMO_Area_square_ang 235.62

PM7_COSMO_Volue_cubic_ang 250.91

PM7_Electron_Affinity_ev -1.843

PM7_Ionization_Energy_ev 5.439

PM7_Energy_Gap_ev 7.282

PM7_Global_Hardness_ev 3.641

PM7_Global_Softness_ev 0.274649821477616

PM7_Chemical_Potential_ev -1.798

PM7_Electronigativity_ev 1.798

PM7_Back_Donation_Energy_ev -0.91025

PM7_Electrophilicity_ev 0.4439445207360615

OPENEYE_Name 2-(2-bromophenyl)-3-oxo-1~{H}-pyrazole-5-carboxylate

SMILES c1ccc(c(c1)n2c(=O)cc([nH]2)C(=O)[O-])Br

Canonical_SMILES Brc1ccccc1n1[nH]c(cc1=O)C(=O)O

InChI 1/C10H7BrN2O3/c11-6-3-1-2-4-8(6)13-9(14)5-7(12-13)10(15)16/h1-5,12H,(H,15,16)/p-1/fC10H6BrN2O3/q-1

InChI_3D 1S/C10H7BrN2O3/c11-6-3-1-2-4-8(6)13-9(14)5-7(12-13)10(15)16/h1-5,12H,(H,15,16)

AuxInfo 1/1/N:2,1,4,3,5,7,8,6,9,10,16,11,12,14,13,15/E:(15,16)/F:m/E:m/rA:22nCCCCCCCCCCNNOOO-BrHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;s8;s8;s6s9s11;d10;d9;s10;s7;s1;s2;s3;s4;s5;s11;/rC:-.3751,4.0413,0;.4873,4.5477,0;-.3735,3.0413,0;1.36,4.049,0;;.4993,2.5426,0;1.3705,3.0439,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;1.1805,-1.7228,0;-1.2577,1.2604,0;2.583,-.7064,0;2.2387,2.5478,0;-.8092,4.2894,0;.4843,5.0477,0;-.8058,2.79,0;1.7912,4.3022,0;-.2944,-.4041,0;1.789,1.1056,0;

Duplicates CHEMBL5188997_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188997_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188997_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188997_t1.sdf

Formula	C₁₀H₆BrN₂O₃
MW	282.07
InChIKey	JDRCWOFUJUOTST-JMBBEVEJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
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	0.06
logP	1.6263
PSA	75.09
MR	61.049
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.27816
PM7_Total_Energy_ev	-2790.06155
PM7_Electronic_Energy_ev	-15508.17879
PM7_Dipole_Debye	17.13746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.439
PM7_LUMO_Energy_ev	1.843
PM7_COSMO_Area_square_ang	235.62
PM7_COSMO_Volue_cubic_ang	250.91
PM7_Electron_Affinity_ev	-1.843
PM7_Ionization_Energy_ev	5.439
PM7_Energy_Gap_ev	7.282
PM7_Global_Hardness_ev	3.641
PM7_Global_Softness_ev	0.274649821477616
PM7_Chemical_Potential_ev	-1.798
PM7_Electronigativity_ev	1.798
PM7_Back_Donation_Energy_ev	-0.91025
PM7_Electrophilicity_ev	0.4439445207360615
OPENEYE_Name	2-(2-bromophenyl)-3-oxo-1~{H}-pyrazole-5-carboxylate
SMILES	c1ccc(c(c1)n2c(=O)cc([nH]2)C(=O)[O-])Br
Canonical_SMILES	Brc1ccccc1n1[nH]c(cc1=O)C(=O)O
InChI	1/C10H7BrN2O3/c11-6-3-1-2-4-8(6)13-9(14)5-7(12-13)10(15)16/h1-5,12H,(H,15,16)/p-1/fC10H6BrN2O3/q-1
InChI_3D	1S/C10H7BrN2O3/c11-6-3-1-2-4-8(6)13-9(14)5-7(12-13)10(15)16/h1-5,12H,(H,15,16)
AuxInfo	1/1/N:2,1,4,3,5,7,8,6,9,10,16,11,12,14,13,15/E:(15,16)/F:m/E:m/rA:22nCCCCCCCCCCNNOOO-BrHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;s8;s8;s6s9s11;d10;d9;s10;s7;s1;s2;s3;s4;s5;s11;/rC:-.3751,4.0413,0;.4873,4.5477,0;-.3735,3.0413,0;1.36,4.049,0;;.4993,2.5426,0;1.3705,3.0439,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;1.1805,-1.7228,0;-1.2577,1.2604,0;2.583,-.7064,0;2.2387,2.5478,0;-.8092,4.2894,0;.4843,5.0477,0;-.8058,2.79,0;1.7912,4.3022,0;-.2944,-.4041,0;1.789,1.1056,0;
Duplicates	CHEMBL5188997_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188997_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188997_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188997_t1.sdf