CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192818 (2535258)

Formula C₉H₁₀N₂O₆P₂

MW 304.14

InChIKey WZSOXIIYRFNFIF-XGKPEAOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

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 1.27

logP -0.4558

PSA 160.46

MR 67.8602

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.86963

PM7_Total_Energy_ev -3738.86061

PM7_Electronic_Energy_ev -21896.78552

PM7_Dipole_Debye 3.62662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -1.878

PM7_COSMO_Area_square_ang 272.18

PM7_COSMO_Volue_cubic_ang 298.52

PM7_Electron_Affinity_ev 1.878

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -5.625

PM7_Electronigativity_ev 5.625

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 4.222127702161729

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

SMILES c1cc2c(cc1C)nc(c(n2)P(=O)(O)O)P(=O)(O)O

Canonical_SMILES Cc1ccc2c(c1)nc(c(n2)P(=O)(O)O)P(=O)(O)O

InChI 1/C9H10N2O6P2/c1-5-2-3-6-7(4-5)11-9(19(15,16)17)8(10-6)18(12,13)14/h2-4H,1H3,(H2,12,13,14)(H2,15,16,17)/f/h12-13,15-16H

InChI_3D 1S/C9H10N2O6P2/c1-5-2-3-6-7(4-5)11-9(19(15,16)17)8(10-6)18(12,13)14/h2-4H,1H3,(H2,12,13,14)(H2,15,16,17)

AuxInfo 1/1/N:9,1,2,3,4,5,6,7,8,10,11,12,14,15,13,16,17,18,19/E:(12,13,14)(15,16,17)/F:9,1,2,3,4,5,6,7,8,10,11,14,15,12,16,17,13,18,19/E:(12,13)(15,16)/rA:29nCCCCCCCCCNNOOOOOOPPHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4;s5d7;s6d8;;;;;;;s7d12s14s15;s8d13s16s17;s1;s2;s3;s9;s9;s9;s14;s15;s16;s17;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;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;.8679,1.0078,0;.8677,-2.0035,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;4.7385,2.1766,0;6.2878,1.128,0;4.7401,-3.1777,0;6.2893,-2.1288,0;

Duplicates CHEMBL5192818

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192818.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192818.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192818.sdf

Formula	C₉H₁₀N₂O₆P₂
MW	304.14
InChIKey	WZSOXIIYRFNFIF-XGKPEAOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
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	1.27
logP	-0.4558
PSA	160.46
MR	67.8602
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.86963
PM7_Total_Energy_ev	-3738.86061
PM7_Electronic_Energy_ev	-21896.78552
PM7_Dipole_Debye	3.62662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-1.878
PM7_COSMO_Area_square_ang	272.18
PM7_COSMO_Volue_cubic_ang	298.52
PM7_Electron_Affinity_ev	1.878
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-5.625
PM7_Electronigativity_ev	5.625
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	4.222127702161729
OPENEYE_Name	(6-methyl-3-phosphono-quinoxalin-2-yl)phosphonic acid
SMILES	c1cc2c(cc1C)nc(c(n2)P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	Cc1ccc2c(c1)nc(c(n2)P(=O)(O)O)P(=O)(O)O
InChI	1/C9H10N2O6P2/c1-5-2-3-6-7(4-5)11-9(19(15,16)17)8(10-6)18(12,13)14/h2-4H,1H3,(H2,12,13,14)(H2,15,16,17)/f/h12-13,15-16H
InChI_3D	1S/C9H10N2O6P2/c1-5-2-3-6-7(4-5)11-9(19(15,16)17)8(10-6)18(12,13)14/h2-4H,1H3,(H2,12,13,14)(H2,15,16,17)
AuxInfo	1/1/N:9,1,2,3,4,5,6,7,8,10,11,12,14,15,13,16,17,18,19/E:(12,13,14)(15,16,17)/F:9,1,2,3,4,5,6,7,8,10,11,14,15,12,16,17,13,18,19/E:(12,13)(15,16)/rA:29nCCCCCCCCCNNOOOOOOPPHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4;s5d7;s6d8;;;;;;;s7d12s14s15;s8d13s16s17;s1;s2;s3;s9;s9;s9;s14;s15;s16;s17;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;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;.8679,1.0078,0;.8677,-2.0035,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;4.7385,2.1766,0;6.2878,1.128,0;4.7401,-3.1777,0;6.2893,-2.1288,0;
Duplicates	CHEMBL5192818
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192818.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192818.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192818.sdf