CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195778 (2538508)

Formula C₁₆H₁₂N₂O₄

MW 296.28

InChIKey SDXUJQASTQSKEL-CQIYTRNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 1.5105

PSA 103.02

MR 82.1702

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.26372

PM7_Total_Energy_ev -3681.40684

PM7_Electronic_Energy_ev -24024.37252

PM7_Dipole_Debye 7.7769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 307.19

PM7_COSMO_Volue_cubic_ang 333.34

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 3.0850456017941688

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

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

Canonical_SMILES OC(=O)Cc1cccc(c1)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2

InChI 1/C16H12N2O4/c19-14(20)7-9-2-1-3-10(6-9)11-4-5-12-13(8-11)18-16(22)15(21)17-12/h1-6,8H,7H2,(H,17,21)(H,18,22)(H,19,20)/f/h17-19H

InChI_3D 1S/C16H12N2O4/c19-14(20)7-9-2-1-3-10(6-9)11-4-5-12-13(8-11)18-16(22)15(21)17-12/h1-6,8H,7H2,(H,17,21)(H,18,22)(H,19,20)

AuxInfo 1/1/N:1,4,2,3,5,6,16,7,10,8,9,11,12,15,13,14,17,18,21,22,19,20/E:(19,20)/F:1,4,2,3,5,6,16,7,10,8,9,11,12,15,13,14,17,18,22,21,19,20/rA:34nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7s8;d4s6;s5;s7d11;;s13;;s10s15;s11s13;s12s14;d13;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;s22;/rC:-1.7285,-3.012,0;-.8653,-2.507,0;;-2.6005,-2.5119,0;.8679,.5078,0;-1.7373,-1.0068,0;.8679,-1.5035,0;-.8653,-1.5069,0;0,-1.0057,0;-2.6093,-1.5068,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-4.3442,-.5117,0;-3.4767,-1.0093,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-4.3471,.4883,0;-5.2088,-1.0142,0;-1.7263,-3.512,0;-.4316,-2.7557,0;-.4337,.2487,0;-3.032,-2.7644,0;.8679,1.0078,0;-1.7372,-.5068,0;.8677,-2.0035,0;-3.7255,-1.443,0;-3.228,-.5755,0;2.5999,1.0067,0;2.6037,-2.0046,0;-5.6425,-.7655,0;

Duplicates CHEMBL5195778

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195778.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195778.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195778.sdf

Formula	C₁₆H₁₂N₂O₄
MW	296.28
InChIKey	SDXUJQASTQSKEL-CQIYTRNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	1.5105
PSA	103.02
MR	82.1702
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.26372
PM7_Total_Energy_ev	-3681.40684
PM7_Electronic_Energy_ev	-24024.37252
PM7_Dipole_Debye	7.7769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	307.19
PM7_COSMO_Volue_cubic_ang	333.34
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	3.0850456017941688
OPENEYE_Name	2-[3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)phenyl]acetic acid
SMILES	c1cc(cc(c1)CC(=O)O)c2ccc3c(c2)[nH]c(=O)c(=O)[nH]3
Canonical_SMILES	OC(=O)Cc1cccc(c1)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
InChI	1/C16H12N2O4/c19-14(20)7-9-2-1-3-10(6-9)11-4-5-12-13(8-11)18-16(22)15(21)17-12/h1-6,8H,7H2,(H,17,21)(H,18,22)(H,19,20)/f/h17-19H
InChI_3D	1S/C16H12N2O4/c19-14(20)7-9-2-1-3-10(6-9)11-4-5-12-13(8-11)18-16(22)15(21)17-12/h1-6,8H,7H2,(H,17,21)(H,18,22)(H,19,20)
AuxInfo	1/1/N:1,4,2,3,5,6,16,7,10,8,9,11,12,15,13,14,17,18,21,22,19,20/E:(19,20)/F:1,4,2,3,5,6,16,7,10,8,9,11,12,15,13,14,17,18,22,21,19,20/rA:34nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7s8;d4s6;s5;s7d11;;s13;;s10s15;s11s13;s12s14;d13;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;s22;/rC:-1.7285,-3.012,0;-.8653,-2.507,0;;-2.6005,-2.5119,0;.8679,.5078,0;-1.7373,-1.0068,0;.8679,-1.5035,0;-.8653,-1.5069,0;0,-1.0057,0;-2.6093,-1.5068,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-4.3442,-.5117,0;-3.4767,-1.0093,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-4.3471,.4883,0;-5.2088,-1.0142,0;-1.7263,-3.512,0;-.4316,-2.7557,0;-.4337,.2487,0;-3.032,-2.7644,0;.8679,1.0078,0;-1.7372,-.5068,0;.8677,-2.0035,0;-3.7255,-1.443,0;-3.228,-.5755,0;2.5999,1.0067,0;2.6037,-2.0046,0;-5.6425,-.7655,0;
Duplicates	CHEMBL5195778
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195778.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195778.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195778.sdf