CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198336 (2541257)

Formula C₁₅H₉ClN₂O₄

MW 316.7

InChIKey CHASCXJSQPTGKE-RHFUFHFZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

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 1.99

logP 2.235

PSA 103.02

MR 82.5947

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.65418

PM7_Total_Energy_ev -3784.79402

PM7_Electronic_Energy_ev -24064.48938

PM7_Dipole_Debye 3.78261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 304.77

PM7_COSMO_Volue_cubic_ang 330.6

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -5.311

PM7_Electronigativity_ev 5.311

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 3.6014710163432073

OPENEYE_Name 2-chloro-5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)benzoic acid

SMILES c1cc2c(cc1c3ccc(c(c3)C(=O)O)Cl)[nH]c(=O)c(=O)[nH]2

Canonical_SMILES OC(=O)c1cc(ccc1Cl)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2

InChI 1/C15H9ClN2O4/c16-10-3-1-7(5-9(10)15(21)22)8-2-4-11-12(6-8)18-14(20)13(19)17-11/h1-6H,(H,17,19)(H,18,20)(H,21,22)/f/h17-18,21H

InChI_3D 1S/C15H9ClN2O4/c16-10-3-1-7(5-9(10)15(21)22)8-2-4-11-12(6-8)18-14(20)13(19)17-11/h1-6H,(H,17,19)(H,18,20)(H,21,22)

AuxInfo 1/1/N:2,1,4,3,5,6,7,8,9,12,10,11,13,14,15,22,16,17,18,19,20,21/E:(21,22)/F:2,1,4,3,5,6,7,8,9,12,10,11,13,14,15,22,16,17,18,19,21,20/rA:31nCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHH/rB:;d1;d2;;;s2d5;s1d6s7;s5;s3;s6d10;s4d9;;s13;s9;s10s13;s11s14;d13;d14;d15;s15;s12;s1;s2;s3;s4;s5;s6;s16;s17;s21;/rC:;-.861,-2.507,0;.8679,.5078,0;-1.7308,-3.0108,0;-1.7306,-1.0056,0;.8679,-1.5035,0;-.8653,-1.5069,0;0,-1.0057,0;-2.6004,-1.5095,0;1.7358,0,0;1.7371,-1.0057,0;-2.6049,-2.5146,0;3.4735,.0022,0;3.4748,-1.0035,0;-3.4657,-1.0081,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-3.4642,-.0081,0;-4.3325,-1.5068,0;-3.4703,-3.0158,0;-.4337,.2487,0;-.4273,-2.7557,0;.8679,1.0078,0;-1.7286,-3.5108,0;-1.7306,-.5056,0;.8677,-2.0035,0;2.5999,1.0067,0;2.6037,-2.0046,0;-4.7651,-1.2562,0;

Duplicates CHEMBL5198336

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198336.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198336.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198336.sdf

Formula	C₁₅H₉ClN₂O₄
MW	316.7
InChIKey	CHASCXJSQPTGKE-RHFUFHFZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
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	1.99
logP	2.235
PSA	103.02
MR	82.5947
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.65418
PM7_Total_Energy_ev	-3784.79402
PM7_Electronic_Energy_ev	-24064.48938
PM7_Dipole_Debye	3.78261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	304.77
PM7_COSMO_Volue_cubic_ang	330.6
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-5.311
PM7_Electronigativity_ev	5.311
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	3.6014710163432073
OPENEYE_Name	2-chloro-5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)benzoic acid
SMILES	c1cc2c(cc1c3ccc(c(c3)C(=O)O)Cl)[nH]c(=O)c(=O)[nH]2
Canonical_SMILES	OC(=O)c1cc(ccc1Cl)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
InChI	1/C15H9ClN2O4/c16-10-3-1-7(5-9(10)15(21)22)8-2-4-11-12(6-8)18-14(20)13(19)17-11/h1-6H,(H,17,19)(H,18,20)(H,21,22)/f/h17-18,21H
InChI_3D	1S/C15H9ClN2O4/c16-10-3-1-7(5-9(10)15(21)22)8-2-4-11-12(6-8)18-14(20)13(19)17-11/h1-6H,(H,17,19)(H,18,20)(H,21,22)
AuxInfo	1/1/N:2,1,4,3,5,6,7,8,9,12,10,11,13,14,15,22,16,17,18,19,20,21/E:(21,22)/F:2,1,4,3,5,6,7,8,9,12,10,11,13,14,15,22,16,17,18,19,21,20/rA:31nCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHH/rB:;d1;d2;;;s2d5;s1d6s7;s5;s3;s6d10;s4d9;;s13;s9;s10s13;s11s14;d13;d14;d15;s15;s12;s1;s2;s3;s4;s5;s6;s16;s17;s21;/rC:;-.861,-2.507,0;.8679,.5078,0;-1.7308,-3.0108,0;-1.7306,-1.0056,0;.8679,-1.5035,0;-.8653,-1.5069,0;0,-1.0057,0;-2.6004,-1.5095,0;1.7358,0,0;1.7371,-1.0057,0;-2.6049,-2.5146,0;3.4735,.0022,0;3.4748,-1.0035,0;-3.4657,-1.0081,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-3.4642,-.0081,0;-4.3325,-1.5068,0;-3.4703,-3.0158,0;-.4337,.2487,0;-.4273,-2.7557,0;.8679,1.0078,0;-1.7286,-3.5108,0;-1.7306,-.5056,0;.8677,-2.0035,0;2.5999,1.0067,0;2.6037,-2.0046,0;-4.7651,-1.2562,0;
Duplicates	CHEMBL5198336
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198336.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198336.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198336.sdf