CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190991 (2533259)

Formula C₁₄H₁₁N₂O₅P

MW 318.23

InChIKey CIJYDEOKXVCADS-NYZQRMKTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

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 1.39

logP 0.6864

PSA 133.06

MR 82.3035

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.47956

PM7_Total_Energy_ev -3895.17295

PM7_Electronic_Energy_ev -24398.6134

PM7_Dipole_Debye 5.0764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 308.84

PM7_COSMO_Volue_cubic_ang 334.78

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -5.1655

PM7_Electronigativity_ev 5.1655

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 3.3533228917933893

OPENEYE_Name [3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)phenyl]phosphonic acid

SMILES c1cc(cc(c1)P(=O)(O)O)c2ccc3c(c2)[nH]c(=O)c(=O)[nH]3

Canonical_SMILES O=c1[nH]c2ccc(cc2[nH]c1=O)c1cccc(c1)P(=O)(O)O

InChI 1/C14H11N2O5P/c17-13-14(18)16-12-7-9(4-5-11(12)15-13)8-2-1-3-10(6-8)22(19,20)21/h1-7H,(H,15,17)(H,16,18)(H2,19,20,21)/f/h15-16,19-20H

InChI_3D 1S/C14H11N2O5P/c17-13-14(18)16-12-7-9(4-5-11(12)15-13)8-2-1-3-10(6-8)22(19,20)21/h1-7H,(H,15,17)(H,16,18)(H2,19,20,21)

AuxInfo 1/1/N:1,2,5,3,4,7,6,9,8,12,10,11,13,14,15,16,17,18,19,20,21,22/E:(19,20,21)/F:1,2,5,3,4,7,6,9,8,12,10,11,13,14,15,16,17,18,20,21,19,22/E:(19,20)/rA:33nCCCCCCCCCCCCCCNNOOOOOPHHHHHHHHHHH/rB:d1;;d3;s1;;;s3d6;s2d7s8;s4;s6d10;d5s7;;s13;s10s13;s11s14;d13;d14;;;;s12d19s20s21;s1;s2;s3;s4;s5;s6;s7;s15;s16;s20;s21;/rC:-1.7285,-3.012,0;-.8653,-2.507,0;;.8679,.5078,0;-2.6005,-2.5119,0;.8679,-1.5035,0;-1.7373,-1.0068,0;0,-1.0057,0;-.8653,-1.5069,0;1.7358,0,0;1.7371,-1.0057,0;-2.6093,-1.5068,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-3.9743,-1.8767,0;-2.9792,-.1418,0;-4.3442,-.5117,0;-3.4767,-1.0093,0;-1.7263,-3.512,0;-.4316,-2.7557,0;-.4337,.2487,0;.8679,1.0078,0;-3.032,-2.7644,0;.8677,-2.0035,0;-1.7372,-.5068,0;2.5999,1.0067,0;2.6037,-2.0046,0;-3.2305,.2905,0;-4.7765,-.763,0;

Duplicates CHEMBL5190991

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190991.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190991.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190991.sdf

Formula	C₁₄H₁₁N₂O₅P
MW	318.23
InChIKey	CIJYDEOKXVCADS-NYZQRMKTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
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	1.39
logP	0.6864
PSA	133.06
MR	82.3035
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.47956
PM7_Total_Energy_ev	-3895.17295
PM7_Electronic_Energy_ev	-24398.6134
PM7_Dipole_Debye	5.0764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	308.84
PM7_COSMO_Volue_cubic_ang	334.78
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-5.1655
PM7_Electronigativity_ev	5.1655
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	3.3533228917933893
OPENEYE_Name	[3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)phenyl]phosphonic acid
SMILES	c1cc(cc(c1)P(=O)(O)O)c2ccc3c(c2)[nH]c(=O)c(=O)[nH]3
Canonical_SMILES	O=c1[nH]c2ccc(cc2[nH]c1=O)c1cccc(c1)P(=O)(O)O
InChI	1/C14H11N2O5P/c17-13-14(18)16-12-7-9(4-5-11(12)15-13)8-2-1-3-10(6-8)22(19,20)21/h1-7H,(H,15,17)(H,16,18)(H2,19,20,21)/f/h15-16,19-20H
InChI_3D	1S/C14H11N2O5P/c17-13-14(18)16-12-7-9(4-5-11(12)15-13)8-2-1-3-10(6-8)22(19,20)21/h1-7H,(H,15,17)(H,16,18)(H2,19,20,21)
AuxInfo	1/1/N:1,2,5,3,4,7,6,9,8,12,10,11,13,14,15,16,17,18,19,20,21,22/E:(19,20,21)/F:1,2,5,3,4,7,6,9,8,12,10,11,13,14,15,16,17,18,20,21,19,22/E:(19,20)/rA:33nCCCCCCCCCCCCCCNNOOOOOPHHHHHHHHHHH/rB:d1;;d3;s1;;;s3d6;s2d7s8;s4;s6d10;d5s7;;s13;s10s13;s11s14;d13;d14;;;;s12d19s20s21;s1;s2;s3;s4;s5;s6;s7;s15;s16;s20;s21;/rC:-1.7285,-3.012,0;-.8653,-2.507,0;;.8679,.5078,0;-2.6005,-2.5119,0;.8679,-1.5035,0;-1.7373,-1.0068,0;0,-1.0057,0;-.8653,-1.5069,0;1.7358,0,0;1.7371,-1.0057,0;-2.6093,-1.5068,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-3.9743,-1.8767,0;-2.9792,-.1418,0;-4.3442,-.5117,0;-3.4767,-1.0093,0;-1.7263,-3.512,0;-.4316,-2.7557,0;-.4337,.2487,0;.8679,1.0078,0;-3.032,-2.7644,0;.8677,-2.0035,0;-1.7372,-.5068,0;2.5999,1.0067,0;2.6037,-2.0046,0;-3.2305,.2905,0;-4.7765,-.763,0;
Duplicates	CHEMBL5190991
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190991.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190991.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190991.sdf