CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199355 (2542313)

Formula C₁₁H₁₁N₂O₅P

MW 282.19

InChIKey XUISLQLVVXIRIG-DWAIERERNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 0.4073

PSA 133.06

MR 71.0745

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.19355

PM7_Total_Energy_ev -3526.71631

PM7_Electronic_Energy_ev -20081.68381

PM7_Dipole_Debye 6.37171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 283.06

PM7_COSMO_Volue_cubic_ang 300.52

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 3.1598628382630585

OPENEYE_Name [(~{E})-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)allyl]phosphonic acid

SMILES c1cc2c(cc1C=CCP(=O)(O)O)[nH]c(=O)c(=O)[nH]2

Canonical_SMILES O=c1[nH]c2ccc(cc2[nH]c1=O)/C=C/CP(=O)(O)O

InChI 1/C11H11N2O5P/c14-10-11(15)13-9-6-7(3-4-8(9)12-10)2-1-5-19(16,17)18/h1-4,6H,5H2,(H,12,14)(H,13,15)(H2,16,17,18)/f/h12-13,16-17H

InChI_3D 1S/C11H11N2O5P/c14-10-11(15)13-9-6-7(3-4-8(9)12-10)2-1-5-19(16,17)18/h1-4,6H,5H2,(H,12,14)(H,13,15)(H2,16,17,18)/b2-1+

AuxInfo 1/1/N:10,9,1,2,11,3,4,5,6,7,8,12,13,14,15,16,17,18,19/E:(16,17,18)/F:10,9,1,2,11,3,4,5,6,7,8,12,13,14,15,17,18,16,19/E:(16,17)/rA:30nCCCCCCCCCCCNNOOOOOPHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4;w9;s10;s5s7;s6s8;d7;d8;;;;s11d16s17s18;s1;s2;s3;s9;s10;s11;s11;s12;s13;s17;s18;/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;-.8639,-2.5069,0;-1.7292,-3.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-2.0933,-4.3747,0;-3.0958,-2.6441,0;-3.4598,-4.0106,0;-2.5945,-3.5094,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-1.2987,-1.2575,0;-.4305,-2.7563,0;-1.4786,-3.4408,0;-1.9798,-2.5755,0;2.5999,1.0067,0;2.6037,-2.0046,0;-3.5958,-2.6448,0;-3.4591,-4.5106,0;

Duplicates CHEMBL5199355

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199355.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199355.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199355.sdf

Formula	C₁₁H₁₁N₂O₅P
MW	282.19
InChIKey	XUISLQLVVXIRIG-DWAIERERNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	0.4073
PSA	133.06
MR	71.0745
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.19355
PM7_Total_Energy_ev	-3526.71631
PM7_Electronic_Energy_ev	-20081.68381
PM7_Dipole_Debye	6.37171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	283.06
PM7_COSMO_Volue_cubic_ang	300.52
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	3.1598628382630585
OPENEYE_Name	[(~{E})-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)allyl]phosphonic acid
SMILES	c1cc2c(cc1C=CCP(=O)(O)O)[nH]c(=O)c(=O)[nH]2
Canonical_SMILES	O=c1[nH]c2ccc(cc2[nH]c1=O)/C=C/CP(=O)(O)O
InChI	1/C11H11N2O5P/c14-10-11(15)13-9-6-7(3-4-8(9)12-10)2-1-5-19(16,17)18/h1-4,6H,5H2,(H,12,14)(H,13,15)(H2,16,17,18)/f/h12-13,16-17H
InChI_3D	1S/C11H11N2O5P/c14-10-11(15)13-9-6-7(3-4-8(9)12-10)2-1-5-19(16,17)18/h1-4,6H,5H2,(H,12,14)(H,13,15)(H2,16,17,18)/b2-1+
AuxInfo	1/1/N:10,9,1,2,11,3,4,5,6,7,8,12,13,14,15,16,17,18,19/E:(16,17,18)/F:10,9,1,2,11,3,4,5,6,7,8,12,13,14,15,17,18,16,19/E:(16,17)/rA:30nCCCCCCCCCCCNNOOOOOPHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4;w9;s10;s5s7;s6s8;d7;d8;;;;s11d16s17s18;s1;s2;s3;s9;s10;s11;s11;s12;s13;s17;s18;/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;-.8639,-2.5069,0;-1.7292,-3.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-2.0933,-4.3747,0;-3.0958,-2.6441,0;-3.4598,-4.0106,0;-2.5945,-3.5094,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-1.2987,-1.2575,0;-.4305,-2.7563,0;-1.4786,-3.4408,0;-1.9798,-2.5755,0;2.5999,1.0067,0;2.6037,-2.0046,0;-3.5958,-2.6448,0;-3.4591,-4.5106,0;
Duplicates	CHEMBL5199355
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199355.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199355.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199355.sdf