CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186117 (2527946)

Formula C₁₇H₁₂N₂O₄

MW 308.29

InChIKey YZSBXDRTJNDPDR-PRHPPYPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

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 2.12

logP 2.085

PSA 103.02

MR 87.5187

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.03578

PM7_Total_Energy_ev -3803.62342

PM7_Electronic_Energy_ev -25023.93093

PM7_Dipole_Debye 7.70287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 316.69

PM7_COSMO_Volue_cubic_ang 344.59

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 3.219530442568432

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

SMILES c1ccc(c(c1)C=Cc2ccc3c(c2)[nH]c(=O)c(=O)[nH]3)C(=O)O

Canonical_SMILES OC(=O)c1ccccc1/C=C/c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2

InChI 1/C17H12N2O4/c20-15-16(21)19-14-9-10(6-8-13(14)18-15)5-7-11-3-1-2-4-12(11)17(22)23/h1-9H,(H,18,20)(H,19,21)(H,22,23)/f/h18-19,22H

InChI_3D 1S/C17H12N2O4/c20-15-16(21)19-14-9-10(6-8-13(14)18-15)5-7-11-3-1-2-4-12(11)17(22)23/h1-9H,(H,18,20)(H,19,21)(H,22,23)/b7-5+

AuxInfo 1/1/N:1,2,3,4,15,5,16,6,7,8,9,10,11,12,13,14,17,18,19,20,21,22,23/E:(22,23)/F:1,2,3,4,15,5,16,6,7,8,9,10,11,12,13,14,17,18,19,20,21,23,22/rA:35nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5d7;d3;d4s9;s6;s7d11;;s13;s8;s9w15;s10;s11s13;s12s14;d13;d14;d17;s17;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;s19;s23;/rC:-3.4643,-3.0054,0;-3.4688,-4.0055,0;-2.599,-2.5042,0;-2.599,-4.5094,0;;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;-1.7292,-3.0082,0;-1.7248,-4.0133,0;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;-.8596,-4.5146,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;.0072,-4.0159,0;-.8611,-5.5146,0;-3.897,-2.7548,0;-3.9025,-4.2542,0;-2.5989,-2.0042,0;-2.6012,-5.0094,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-1.2987,-1.2575,0;-.4305,-2.7563,0;2.5999,1.0067,0;2.6037,-2.0046,0;-.4285,-5.7653,0;

Duplicates CHEMBL5186117

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186117.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186117.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186117.sdf

Formula	C₁₇H₁₂N₂O₄
MW	308.29
InChIKey	YZSBXDRTJNDPDR-PRHPPYPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
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	2.12
logP	2.085
PSA	103.02
MR	87.5187
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.03578
PM7_Total_Energy_ev	-3803.62342
PM7_Electronic_Energy_ev	-25023.93093
PM7_Dipole_Debye	7.70287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	316.69
PM7_COSMO_Volue_cubic_ang	344.59
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	3.219530442568432
OPENEYE_Name	2-[(~{E})-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)vinyl]benzoic acid
SMILES	c1ccc(c(c1)C=Cc2ccc3c(c2)[nH]c(=O)c(=O)[nH]3)C(=O)O
Canonical_SMILES	OC(=O)c1ccccc1/C=C/c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
InChI	1/C17H12N2O4/c20-15-16(21)19-14-9-10(6-8-13(14)18-15)5-7-11-3-1-2-4-12(11)17(22)23/h1-9H,(H,18,20)(H,19,21)(H,22,23)/f/h18-19,22H
InChI_3D	1S/C17H12N2O4/c20-15-16(21)19-14-9-10(6-8-13(14)18-15)5-7-11-3-1-2-4-12(11)17(22)23/h1-9H,(H,18,20)(H,19,21)(H,22,23)/b7-5+
AuxInfo	1/1/N:1,2,3,4,15,5,16,6,7,8,9,10,11,12,13,14,17,18,19,20,21,22,23/E:(22,23)/F:1,2,3,4,15,5,16,6,7,8,9,10,11,12,13,14,17,18,19,20,21,23,22/rA:35nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5d7;d3;d4s9;s6;s7d11;;s13;s8;s9w15;s10;s11s13;s12s14;d13;d14;d17;s17;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;s19;s23;/rC:-3.4643,-3.0054,0;-3.4688,-4.0055,0;-2.599,-2.5042,0;-2.599,-4.5094,0;;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;-1.7292,-3.0082,0;-1.7248,-4.0133,0;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;-.8596,-4.5146,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;.0072,-4.0159,0;-.8611,-5.5146,0;-3.897,-2.7548,0;-3.9025,-4.2542,0;-2.5989,-2.0042,0;-2.6012,-5.0094,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-1.2987,-1.2575,0;-.4305,-2.7563,0;2.5999,1.0067,0;2.6037,-2.0046,0;-.4285,-5.7653,0;
Duplicates	CHEMBL5186117
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186117.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186117.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186117.sdf