CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199852 (2542845)

Formula C₁₀H₈BrClN₂O₂

MW 303.54

InChIKey GRJQRLJOBDATTN-YHMJCDSINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.48

PSA 54.98

MR 66.7017

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.23724

PM7_Total_Energy_ev -2788.07354

PM7_Electronic_Energy_ev -16230.30026

PM7_Dipole_Debye 5.46092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 253.63

PM7_COSMO_Volue_cubic_ang 274.22

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -5.5585

PM7_Electronigativity_ev 5.5585

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 3.906552313819699

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

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

Canonical_SMILES COc1ccc2c(c1Cl)nc(c(=O)[nH]2)CBr

InChI 1/C10H8BrClN2O2/c1-16-7-3-2-5-9(8(7)12)13-6(4-11)10(15)14-5/h2-3H,4H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C10H8BrClN2O2/c1-16-7-3-2-5-9(8(7)12)13-6(4-11)10(15)14-5/h2-3H,4H2,1H3,(H,14,15)

AuxInfo 1/1/N:9,1,2,10,4,7,5,6,3,8,16,15,11,12,13,14/F:m/rA:24nCCCCCCCCCCNNOOClBrHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s7;s3d7;s4s8;d8;s5s9;s6;s10;s1;s2;s9;s9;s9;s10;s10;s12;/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;-1.732,-1.0082,0;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;-1.4827,-.5748,0;-1.9814,-1.4415,0;-2.1654,-.7588,0;4.5908,-1.0706,0;4.0907,-1.9366,0;2.5999,1.0067,0;

Duplicates CHEMBL5199852

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199852.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199852.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199852.sdf

Formula	C₁₀H₈BrClN₂O₂
MW	303.54
InChIKey	GRJQRLJOBDATTN-YHMJCDSINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.48
PSA	54.98
MR	66.7017
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.23724
PM7_Total_Energy_ev	-2788.07354
PM7_Electronic_Energy_ev	-16230.30026
PM7_Dipole_Debye	5.46092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	253.63
PM7_COSMO_Volue_cubic_ang	274.22
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-5.5585
PM7_Electronigativity_ev	5.5585
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	3.906552313819699
OPENEYE_Name	3-(bromomethyl)-5-chloro-6-methoxy-1~{H}-quinoxalin-2-one
SMILES	c1cc(c(c2c1[nH]c(=O)c(n2)CBr)Cl)OC
Canonical_SMILES	COc1ccc2c(c1Cl)nc(c(=O)[nH]2)CBr
InChI	1/C10H8BrClN2O2/c1-16-7-3-2-5-9(8(7)12)13-6(4-11)10(15)14-5/h2-3H,4H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C10H8BrClN2O2/c1-16-7-3-2-5-9(8(7)12)13-6(4-11)10(15)14-5/h2-3H,4H2,1H3,(H,14,15)
AuxInfo	1/1/N:9,1,2,10,4,7,5,6,3,8,16,15,11,12,13,14/F:m/rA:24nCCCCCCCCCCNNOOClBrHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s7;s3d7;s4s8;d8;s5s9;s6;s10;s1;s2;s9;s9;s9;s10;s10;s12;/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;-1.732,-1.0082,0;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;-1.4827,-.5748,0;-1.9814,-1.4415,0;-2.1654,-.7588,0;4.5908,-1.0706,0;4.0907,-1.9366,0;2.5999,1.0067,0;
Duplicates	CHEMBL5199852
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199852.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199852.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199852.sdf