CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191845 (2534184)

Formula C₅H₃BrN₂O₂

MW 202.99

InChIKey NPJHCKULJAIWGV-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.39

logP 0.9373

PSA 63.08

MR 36.6913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.73996

PM7_Total_Energy_ev -1839.31048

PM7_Electronic_Energy_ev -7734.32341

PM7_Dipole_Debye 1.41441

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.573

PM7_LUMO_Energy_ev -1.871

PM7_COSMO_Area_square_ang 170.22

PM7_COSMO_Volue_cubic_ang 164.95

PM7_Electron_Affinity_ev 1.871

PM7_Ionization_Energy_ev 10.573

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -6.222

PM7_Electronigativity_ev 6.222

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 4.448780050563089

OPENEYE_Name 5-bromopyrazine-2-carboxylic acid

SMILES c1c(ncc(n1)Br)C(=O)O

Canonical_SMILES OC(=O)c1cnc(cn1)Br

InChI 1/C5H3BrN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2H,(H,9,10)/f/h9H

InChI_3D 1S/C5H3BrN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,10,6,7,8,9/E:(9,10)/F:1,2,3,4,5,10,6,7,9,8/rA:13nCCCCCNNOOBrHHH/rB:;d1;s2;s3;d2s3;s1d4;d5;s5;s4;s1;s2;s9;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8653,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;-1.732,-.0024,0;-.864,-1.5012,0;2.6023,1.5026,0;-.4337,1.2538,0;2.1675,-.2506,0;-1.2966,-1.7518,0;

Duplicates CHEMBL5191845

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191845.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191845.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191845.sdf

Formula	C₅H₃BrN₂O₂
MW	202.99
InChIKey	NPJHCKULJAIWGV-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.39
logP	0.9373
PSA	63.08
MR	36.6913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.73996
PM7_Total_Energy_ev	-1839.31048
PM7_Electronic_Energy_ev	-7734.32341
PM7_Dipole_Debye	1.41441
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.573
PM7_LUMO_Energy_ev	-1.871
PM7_COSMO_Area_square_ang	170.22
PM7_COSMO_Volue_cubic_ang	164.95
PM7_Electron_Affinity_ev	1.871
PM7_Ionization_Energy_ev	10.573
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-6.222
PM7_Electronigativity_ev	6.222
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	4.448780050563089
OPENEYE_Name	5-bromopyrazine-2-carboxylic acid
SMILES	c1c(ncc(n1)Br)C(=O)O
Canonical_SMILES	OC(=O)c1cnc(cn1)Br
InChI	1/C5H3BrN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2H,(H,9,10)/f/h9H
InChI_3D	1S/C5H3BrN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,10,6,7,8,9/E:(9,10)/F:1,2,3,4,5,10,6,7,9,8/rA:13nCCCCCNNOOBrHHH/rB:;d1;s2;s3;d2s3;s1d4;d5;s5;s4;s1;s2;s9;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8653,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;-1.732,-.0024,0;-.864,-1.5012,0;2.6023,1.5026,0;-.4337,1.2538,0;2.1675,-.2506,0;-1.2966,-1.7518,0;
Duplicates	CHEMBL5191845
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191845.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191845.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191845.sdf