CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185345 (2527124)

Formula C₈H₇ClN₂O₆P₂

MW 324.55

InChIKey SRTUXZZAAFFWQX-XGKPEAOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP -0.1108

PSA 160.46

MR 67.9042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.55126

PM7_Total_Energy_ev -3842.17149

PM7_Electronic_Energy_ev -21850.00403

PM7_Dipole_Debye 1.20153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev -2.21

PM7_COSMO_Area_square_ang 272.69

PM7_COSMO_Volue_cubic_ang 300.31

PM7_Electron_Affinity_ev 2.21

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 7.324

PM7_Global_Hardness_ev 3.662

PM7_Global_Softness_ev 0.2730748225013654

PM7_Chemical_Potential_ev -5.872

PM7_Electronigativity_ev 5.872

PM7_Back_Donation_Energy_ev -0.9155

PM7_Electrophilicity_ev 4.707862370289459

OPENEYE_Name (6-chloro-3-phosphono-quinoxalin-2-yl)phosphonic acid

SMILES c1cc(cc2c1nc(c(n2)P(=O)(O)O)P(=O)(O)O)Cl

Canonical_SMILES Clc1ccc2c(c1)nc(c(n2)P(=O)(O)O)P(=O)(O)O

InChI 1/C8H7ClN2O6P2/c9-4-1-2-5-6(3-4)11-8(19(15,16)17)7(10-5)18(12,13)14/h1-3H,(H2,12,13,14)(H2,15,16,17)/f/h12-13,15-16H

InChI_3D 1S/C8H7ClN2O6P2/c9-4-1-2-5-6(3-4)11-8(19(15,16)17)7(10-5)18(12,13)14/h1-3H,(H2,12,13,14)(H2,15,16,17)

AuxInfo 1/1/N:2,1,3,6,4,5,7,8,19,9,10,11,13,14,12,15,16,17,18/E:(12,13,14)(15,16,17)/F:2,1,3,6,4,5,7,8,19,9,10,13,14,11,15,16,12,17,18/E:(12,13)(15,16)/rA:26nCCCCCCCCNNOOOOOOPPClHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s4d7;s5d8;;;;;;;s7d11s13s14;s8d12s15s16;s6;s1;s2;s3;s13;s14;s15;s16;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6012,.5067,0;2.6038,-1.5046,0;5.489,.0117,0;5.4903,-1.0127,0;4.4886,1.7435,0;5.8547,1.3778,0;4.4901,-2.7446,0;5.8562,-2.3788,0;4.9888,.8776,0;4.9902,-1.8787,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;4.7385,2.1766,0;6.2878,1.128,0;4.7401,-3.1777,0;6.2893,-2.1288,0;

Duplicates CHEMBL5185345

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185345.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185345.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185345.sdf

Formula	C₈H₇ClN₂O₆P₂
MW	324.55
InChIKey	SRTUXZZAAFFWQX-XGKPEAOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	-0.1108
PSA	160.46
MR	67.9042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.55126
PM7_Total_Energy_ev	-3842.17149
PM7_Electronic_Energy_ev	-21850.00403
PM7_Dipole_Debye	1.20153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	-2.21
PM7_COSMO_Area_square_ang	272.69
PM7_COSMO_Volue_cubic_ang	300.31
PM7_Electron_Affinity_ev	2.21
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	7.324
PM7_Global_Hardness_ev	3.662
PM7_Global_Softness_ev	0.2730748225013654
PM7_Chemical_Potential_ev	-5.872
PM7_Electronigativity_ev	5.872
PM7_Back_Donation_Energy_ev	-0.9155
PM7_Electrophilicity_ev	4.707862370289459
OPENEYE_Name	(6-chloro-3-phosphono-quinoxalin-2-yl)phosphonic acid
SMILES	c1cc(cc2c1nc(c(n2)P(=O)(O)O)P(=O)(O)O)Cl
Canonical_SMILES	Clc1ccc2c(c1)nc(c(n2)P(=O)(O)O)P(=O)(O)O
InChI	1/C8H7ClN2O6P2/c9-4-1-2-5-6(3-4)11-8(19(15,16)17)7(10-5)18(12,13)14/h1-3H,(H2,12,13,14)(H2,15,16,17)/f/h12-13,15-16H
InChI_3D	1S/C8H7ClN2O6P2/c9-4-1-2-5-6(3-4)11-8(19(15,16)17)7(10-5)18(12,13)14/h1-3H,(H2,12,13,14)(H2,15,16,17)
AuxInfo	1/1/N:2,1,3,6,4,5,7,8,19,9,10,11,13,14,12,15,16,17,18/E:(12,13,14)(15,16,17)/F:2,1,3,6,4,5,7,8,19,9,10,13,14,11,15,16,12,17,18/E:(12,13)(15,16)/rA:26nCCCCCCCCNNOOOOOOPPClHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s4d7;s5d8;;;;;;;s7d11s13s14;s8d12s15s16;s6;s1;s2;s3;s13;s14;s15;s16;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6012,.5067,0;2.6038,-1.5046,0;5.489,.0117,0;5.4903,-1.0127,0;4.4886,1.7435,0;5.8547,1.3778,0;4.4901,-2.7446,0;5.8562,-2.3788,0;4.9888,.8776,0;4.9902,-1.8787,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;4.7385,2.1766,0;6.2878,1.128,0;4.7401,-3.1777,0;6.2893,-2.1288,0;
Duplicates	CHEMBL5185345
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185345.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185345.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185345.sdf