CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188997_t0 (2531020)

Formula C₁₀H₇BrN₂O₃

MW 283.08

InChIKey JSCGCOLHKKUWPT-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

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 -0.66

logP 2.0386

PSA 75.35

MR 60.2463

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.42093

PM7_Total_Energy_ev -2801.65466

PM7_Electronic_Energy_ev -15784.18922

PM7_Dipole_Debye 5.37385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 240.36

PM7_COSMO_Volue_cubic_ang 255.77

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 3.2019887547348485

OPENEYE_Name 1-(2-bromophenyl)-5-hydroxy-pyrazole-3-carboxylic acid

SMILES c1ccc(c(c1)n2c(cc(n2)C(=O)O)O)Br

Canonical_SMILES Brc1ccccc1n1nc(cc1O)C(=O)O

InChI 1/C10H7BrN2O3/c11-6-3-1-2-4-8(6)13-9(14)5-7(12-13)10(15)16/h1-5,14H,(H,15,16)/f/h15H

InChI_3D 1S/C10H7BrN2O3/c11-6-3-1-2-4-8(6)13-9(14)5-7(12-13)10(15)16/h1-5,14H,(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:2,1,4,3,5,7,8,6,9,10,16,11,12,14,15,13/rA:23nCCCCCCCCCCNNOOOBrHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;s8;d8;s6s9s11;d10;s9;s10;s7;s1;s2;s3;s4;s5;s14;s15;/rC:3.9604,.8913,0;4.1754,1.8679,0;3.0089,.5836,0;3.4313,2.5438,0;;2.2648,1.2595,0;2.4722,2.243,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;1.5883,-.8097,0;-2.0006,.591,0;1.732,2.9153,0;4.3305,.5551,0;4.6518,2.0197,0;2.9035,.0949,0;3.5389,3.0321,0;-.2944,-.4041,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5188997_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188997_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188997_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188997_t0.sdf

Formula	C₁₀H₇BrN₂O₃
MW	283.08
InChIKey	JSCGCOLHKKUWPT-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
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	-0.66
logP	2.0386
PSA	75.35
MR	60.2463
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.42093
PM7_Total_Energy_ev	-2801.65466
PM7_Electronic_Energy_ev	-15784.18922
PM7_Dipole_Debye	5.37385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	240.36
PM7_COSMO_Volue_cubic_ang	255.77
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	3.2019887547348485
OPENEYE_Name	1-(2-bromophenyl)-5-hydroxy-pyrazole-3-carboxylic acid
SMILES	c1ccc(c(c1)n2c(cc(n2)C(=O)O)O)Br
Canonical_SMILES	Brc1ccccc1n1nc(cc1O)C(=O)O
InChI	1/C10H7BrN2O3/c11-6-3-1-2-4-8(6)13-9(14)5-7(12-13)10(15)16/h1-5,14H,(H,15,16)/f/h15H
InChI_3D	1S/C10H7BrN2O3/c11-6-3-1-2-4-8(6)13-9(14)5-7(12-13)10(15)16/h1-5,14H,(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:2,1,4,3,5,7,8,6,9,10,16,11,12,14,15,13/rA:23nCCCCCCCCCCNNOOOBrHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;s8;d8;s6s9s11;d10;s9;s10;s7;s1;s2;s3;s4;s5;s14;s15;/rC:3.9604,.8913,0;4.1754,1.8679,0;3.0089,.5836,0;3.4313,2.5438,0;;2.2648,1.2595,0;2.4722,2.243,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;1.5883,-.8097,0;-2.0006,.591,0;1.732,2.9153,0;4.3305,.5551,0;4.6518,2.0197,0;2.9035,.0949,0;3.5389,3.0321,0;-.2944,-.4041,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5188997_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188997_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188997_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188997_t0.sdf