CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197822 (2540722)

Formula C₈H₈N₂O₆P₂

MW 290.11

InChIKey LWOIKYWYBNUXJC-FBJGXTGVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

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 0.97

logP -0.7642

PSA 160.46

MR 62.8942

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.8203

PM7_Total_Energy_ev -3588.69135

PM7_Electronic_Energy_ev -20149.84601

PM7_Dipole_Debye 2.76665

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.415

PM7_LUMO_Energy_ev -1.959

PM7_COSMO_Area_square_ang 253.1

PM7_COSMO_Volue_cubic_ang 277.44

PM7_Electron_Affinity_ev 1.959

PM7_Ionization_Energy_ev 9.415

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -5.687

PM7_Electronigativity_ev 5.687

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 4.337710434549356

OPENEYE_Name (3-phosphonoquinoxalin-2-yl)phosphonic acid

SMILES c1ccc2c(c1)nc(c(n2)P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(c1nc2ccccc2nc1P(=O)(O)O)O

InChI 1/C8H8N2O6P2/c11-17(12,13)7-8(18(14,15)16)10-6-4-2-1-3-5(6)9-7/h1-4H,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H

InChI_3D 1S/C8H8N2O6P2/c11-17(12,13)7-8(18(14,15)16)10-6-4-2-1-3-5(6)9-7/h1-4H,(H2,11,12,13)(H2,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,12,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,13,14,11,15,16,12,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,14,15)(13,16)(17,18)/rA:26nCCCCCCCCNNOOOOOOPPHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6d8;;;;;;;s7d11s13s14;s8d12s15s16;s1;s2;s3;s4;s13;s14;s15;s16;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-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;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.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 CHEMBL5197822

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197822.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197822.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197822.sdf

Formula	C₈H₈N₂O₆P₂
MW	290.11
InChIKey	LWOIKYWYBNUXJC-FBJGXTGVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
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	0.97
logP	-0.7642
PSA	160.46
MR	62.8942
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.8203
PM7_Total_Energy_ev	-3588.69135
PM7_Electronic_Energy_ev	-20149.84601
PM7_Dipole_Debye	2.76665
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.415
PM7_LUMO_Energy_ev	-1.959
PM7_COSMO_Area_square_ang	253.1
PM7_COSMO_Volue_cubic_ang	277.44
PM7_Electron_Affinity_ev	1.959
PM7_Ionization_Energy_ev	9.415
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-5.687
PM7_Electronigativity_ev	5.687
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	4.337710434549356
OPENEYE_Name	(3-phosphonoquinoxalin-2-yl)phosphonic acid
SMILES	c1ccc2c(c1)nc(c(n2)P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(c1nc2ccccc2nc1P(=O)(O)O)O
InChI	1/C8H8N2O6P2/c11-17(12,13)7-8(18(14,15)16)10-6-4-2-1-3-5(6)9-7/h1-4H,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H
InChI_3D	1S/C8H8N2O6P2/c11-17(12,13)7-8(18(14,15)16)10-6-4-2-1-3-5(6)9-7/h1-4H,(H2,11,12,13)(H2,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,12,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,13,14,11,15,16,12,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,14,15)(13,16)(17,18)/rA:26nCCCCCCCCNNOOOOOOPPHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6d8;;;;;;;s7d11s13s14;s8d12s15s16;s1;s2;s3;s4;s13;s14;s15;s16;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-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;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.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	CHEMBL5197822
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197822.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197822.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197822.sdf