CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192258 (2534629)

Formula C₉H₅BrCl₂N₂O

MW 307.96

InChIKey UPIQOCVDFHXXLP-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.1248

PSA 45.75

MR 65.2197

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.63623

PM7_Total_Energy_ev -2596.7075

PM7_Electronic_Energy_ev -14278.64912

PM7_Dipole_Debye 4.03933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.713

PM7_LUMO_Energy_ev -1.793

PM7_COSMO_Area_square_ang 244.55

PM7_COSMO_Volue_cubic_ang 262.15

PM7_Electron_Affinity_ev 1.793

PM7_Ionization_Energy_ev 9.713

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -5.753

PM7_Electronigativity_ev 5.753

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 4.178915277777778

OPENEYE_Name 3-(bromomethyl)-5,6-dichloro-1~{H}-quinoxalin-2-one

SMILES c1cc(c(c2c1[nH]c(=O)c(n2)CBr)Cl)Cl

Canonical_SMILES BrCc1nc2c([nH]c1=O)ccc(c2Cl)Cl

InChI 1/C9H5BrCl2N2O/c10-3-6-9(15)14-5-2-1-4(11)7(12)8(5)13-6/h1-2H,3H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H5BrCl2N2O/c10-3-6-9(15)14-5-2-1-4(11)7(12)8(5)13-6/h1-2H,3H2,(H,14,15)

AuxInfo 1/1/N:2,1,9,5,4,7,6,3,8,15,13,14,10,11,12/F:m/rA:20nCCCCCCCCCNNOClClBrHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s3d7;s4s8;d8;s5;s6;s9;s1;s2;s9;s9;s11;/rC:.8679,.5078,0;;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,-1.5035,0;3.4748,-1.0035,0;3.4735,.0022,0;4.3408,-1.5036,0;2.6038,-1.5046,0;2.6012,.5067,0;4.3394,.5024,0;-.8653,-1.5069,0;.8676,-2.5035,0;5.2067,-2.0037,0;.8679,1.0078,0;-.4337,.2487,0;4.5908,-1.0706,0;4.0907,-1.9366,0;2.5999,1.0067,0;

Duplicates CHEMBL5192258

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192258.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192258.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192258.sdf

Formula	C₉H₅BrCl₂N₂O
MW	307.96
InChIKey	UPIQOCVDFHXXLP-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.1248
PSA	45.75
MR	65.2197
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.63623
PM7_Total_Energy_ev	-2596.7075
PM7_Electronic_Energy_ev	-14278.64912
PM7_Dipole_Debye	4.03933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.713
PM7_LUMO_Energy_ev	-1.793
PM7_COSMO_Area_square_ang	244.55
PM7_COSMO_Volue_cubic_ang	262.15
PM7_Electron_Affinity_ev	1.793
PM7_Ionization_Energy_ev	9.713
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-5.753
PM7_Electronigativity_ev	5.753
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	4.178915277777778
OPENEYE_Name	3-(bromomethyl)-5,6-dichloro-1~{H}-quinoxalin-2-one
SMILES	c1cc(c(c2c1[nH]c(=O)c(n2)CBr)Cl)Cl
Canonical_SMILES	BrCc1nc2c([nH]c1=O)ccc(c2Cl)Cl
InChI	1/C9H5BrCl2N2O/c10-3-6-9(15)14-5-2-1-4(11)7(12)8(5)13-6/h1-2H,3H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H5BrCl2N2O/c10-3-6-9(15)14-5-2-1-4(11)7(12)8(5)13-6/h1-2H,3H2,(H,14,15)
AuxInfo	1/1/N:2,1,9,5,4,7,6,3,8,15,13,14,10,11,12/F:m/rA:20nCCCCCCCCCNNOClClBrHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s3d7;s4s8;d8;s5;s6;s9;s1;s2;s9;s9;s11;/rC:.8679,.5078,0;;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,-1.5035,0;3.4748,-1.0035,0;3.4735,.0022,0;4.3408,-1.5036,0;2.6038,-1.5046,0;2.6012,.5067,0;4.3394,.5024,0;-.8653,-1.5069,0;.8676,-2.5035,0;5.2067,-2.0037,0;.8679,1.0078,0;-.4337,.2487,0;4.5908,-1.0706,0;4.0907,-1.9366,0;2.5999,1.0067,0;
Duplicates	CHEMBL5192258
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192258.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192258.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192258.sdf