CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197153 (2540004)

Formula C₈H₅Cl₂N₂O₄P

MW 295.02

InChIKey ZUJAULXXZXEEKD-BEMGTGKDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 1.0329

PSA 113.09

MR 64.0618

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.24723

PM7_Total_Energy_ev -3315.2023

PM7_Electronic_Energy_ev -17832.06547

PM7_Dipole_Debye 5.21678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.922

PM7_LUMO_Energy_ev -2.204

PM7_COSMO_Area_square_ang 253.79

PM7_COSMO_Volue_cubic_ang 270.1

PM7_Electron_Affinity_ev 2.204

PM7_Ionization_Energy_ev 9.922

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -6.063

PM7_Electronigativity_ev 6.063

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 4.762887924332729

OPENEYE_Name (6,7-dichloro-3-oxo-4~{H}-quinoxalin-2-yl)phosphonic acid

SMILES c1c2c(cc(c1Cl)Cl)[nH]c(=O)c(n2)P(=O)(O)O

Canonical_SMILES Clc1cc2[nH]c(=O)c(nc2cc1Cl)P(=O)(O)O

InChI 1/C8H5Cl2N2O4P/c9-3-1-5-6(2-4(3)10)12-8(7(13)11-5)17(14,15)16/h1-2H,(H,11,13)(H2,14,15,16)/f/h11,14-15H

InChI_3D 1S/C8H5Cl2N2O4P/c9-3-1-5-6(2-4(3)10)12-8(7(13)11-5)17(14,15)16/h1-2H,(H,11,13)(H2,14,15,16)

AuxInfo 1/1/N:2,1,6,5,4,3,8,7,17,16,10,9,11,12,13,14,15/E:(14,15,16)/F:2,1,6,5,4,3,8,7,17,16,10,9,11,13,14,12,15/E:(14,15)/rA:22nCCCCCCCCNNOOOOPClClHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s3d7;s4s8;d8;;;;s7d12s13s14;s5;s6;s1;s2;s10;s13;s14;/rC:.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;4.8409,.3681,0;3.8407,-1.3639,0;5.2067,-.998,0;4.3408,-.4979,0;-.8653,-.5012,0;-.8675,1.5032,0;.8677,-.9978,0;.8679,2.0135,0;2.5999,2.0124,0;4.0906,-1.7969,0;5.6398,-.7481,0;

Duplicates CHEMBL5197153

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197153.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197153.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197153.sdf

Formula	C₈H₅Cl₂N₂O₄P
MW	295.02
InChIKey	ZUJAULXXZXEEKD-BEMGTGKDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	1.0329
PSA	113.09
MR	64.0618
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.24723
PM7_Total_Energy_ev	-3315.2023
PM7_Electronic_Energy_ev	-17832.06547
PM7_Dipole_Debye	5.21678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.922
PM7_LUMO_Energy_ev	-2.204
PM7_COSMO_Area_square_ang	253.79
PM7_COSMO_Volue_cubic_ang	270.1
PM7_Electron_Affinity_ev	2.204
PM7_Ionization_Energy_ev	9.922
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-6.063
PM7_Electronigativity_ev	6.063
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	4.762887924332729
OPENEYE_Name	(6,7-dichloro-3-oxo-4~{H}-quinoxalin-2-yl)phosphonic acid
SMILES	c1c2c(cc(c1Cl)Cl)[nH]c(=O)c(n2)P(=O)(O)O
Canonical_SMILES	Clc1cc2[nH]c(=O)c(nc2cc1Cl)P(=O)(O)O
InChI	1/C8H5Cl2N2O4P/c9-3-1-5-6(2-4(3)10)12-8(7(13)11-5)17(14,15)16/h1-2H,(H,11,13)(H2,14,15,16)/f/h11,14-15H
InChI_3D	1S/C8H5Cl2N2O4P/c9-3-1-5-6(2-4(3)10)12-8(7(13)11-5)17(14,15)16/h1-2H,(H,11,13)(H2,14,15,16)
AuxInfo	1/1/N:2,1,6,5,4,3,8,7,17,16,10,9,11,12,13,14,15/E:(14,15,16)/F:2,1,6,5,4,3,8,7,17,16,10,9,11,13,14,12,15/E:(14,15)/rA:22nCCCCCCCCNNOOOOPClClHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s3d7;s4s8;d8;;;;s7d12s13s14;s5;s6;s1;s2;s10;s13;s14;/rC:.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;4.8409,.3681,0;3.8407,-1.3639,0;5.2067,-.998,0;4.3408,-.4979,0;-.8653,-.5012,0;-.8675,1.5032,0;.8677,-.9978,0;.8679,2.0135,0;2.5999,2.0124,0;4.0906,-1.7969,0;5.6398,-.7481,0;
Duplicates	CHEMBL5197153
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197153.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197153.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197153.sdf