CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197026_m2_t1 (2539879)

Formula C₁₈H₁₃N₂O₆

MW 353.31

InChIKey FKGUQYXGXXWEJJ-WQTMPHQGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.4669

PSA 128.52

MR 95.741

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.58451

PM7_Total_Energy_ev -4529.06724

PM7_Electronic_Energy_ev -30826.07393

PM7_Dipole_Debye 17.41187

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.88

PM7_LUMO_Energy_ev 0.889

PM7_COSMO_Area_square_ang 360.57

PM7_COSMO_Volue_cubic_ang 387.45

PM7_Electron_Affinity_ev -0.889

PM7_Ionization_Energy_ev 5.88

PM7_Energy_Gap_ev 6.769

PM7_Global_Hardness_ev 3.3845

PM7_Global_Softness_ev 0.2954646181119811

PM7_Chemical_Potential_ev -2.4955

PM7_Electronigativity_ev 2.4955

PM7_Back_Donation_Energy_ev -0.846125

PM7_Electrophilicity_ev 0.9200059462254395

OPENEYE_Name 2-hydroxy-5-[5-[(4-nitroanilino)methyl]-2-furyl]benzoate

SMILES c1cc(c(cc1c2ccc(o2)CNc3ccc(cc3)N(=O)=O)C(=O)[O-])O

Canonical_SMILES OC(=O)c1cc(ccc1O)c1ccc(o1)CNc1ccc(cc1)N(=O)=O

InChI 1/C18H14N2O6/c21-16-7-1-11(9-15(16)18(22)23)17-8-6-14(26-17)10-19-12-2-4-13(5-3-12)20(24)25/h1-9,19,21H,10H2,(H,22,23)/p-1/fC18H13N2O6/q-1

InChI_3D 1S/C18H14N2O6/c21-16-7-1-11(9-15(16)18(22)23)17-8-6-14(26-17)10-19-12-2-4-13(5-3-12)20(24)25/h1-9,19,21H,10H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,18,10,12,13,16,11,14,15,17,19,20,25,22,26,21,23,24/E:(2,3)(4,5)(22,23)(24,25)/F:m/E:m/CRV:20.5/rA:39nCCCCCCCCCCCCCCCCCCNNOOOOOO-HHHHHHHHHHHHH/rB:;;d2;s3;d1;;s7;;s1d9;s9;s2d3;s4d5;s6d11;d7s10;d8;s11;s16;s12s18;s13;d20;d17;d20;s15s16;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s25;/rC:-1.9986,.5888,0;4.9091,1.2074,0;3.7464,-.0803,0;5.6552,.5338,0;4.4924,-.7539,0;-2.9548,.899,0;;1.0015,0,0;-1.4632,2.2391,0;-1.2577,1.2604,0;-2.4193,2.5493,0;3.9585,.897,0;5.4506,-.4503,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;-2.6247,3.528,0;2.2648,1.2595,0;3.2163,1.5672,0;6.1928,-1.1205,0;7.1443,-.8128,0;-1.8799,4.1953,0;5.9835,-2.0983,0;.5008,1.5426,0;-4.1211,2.1895,0;-3.575,3.8395,0;-1.8938,.0999,0;5.013,1.6965,0;3.2704,-.2334,0;6.1305,.689,0;4.3863,-1.2426,0;-3.3252,.5632,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0912,2.5733,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;-4.4926,1.8548,0;

Duplicates CHEMBL5197026_m2_t1;CHEMBL5222238_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197026_m2_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197026_m2_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197026_m2_t1.sdf

Formula	C₁₈H₁₃N₂O₆
MW	353.31
InChIKey	FKGUQYXGXXWEJJ-WQTMPHQGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.4669
PSA	128.52
MR	95.741
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.58451
PM7_Total_Energy_ev	-4529.06724
PM7_Electronic_Energy_ev	-30826.07393
PM7_Dipole_Debye	17.41187
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.88
PM7_LUMO_Energy_ev	0.889
PM7_COSMO_Area_square_ang	360.57
PM7_COSMO_Volue_cubic_ang	387.45
PM7_Electron_Affinity_ev	-0.889
PM7_Ionization_Energy_ev	5.88
PM7_Energy_Gap_ev	6.769
PM7_Global_Hardness_ev	3.3845
PM7_Global_Softness_ev	0.2954646181119811
PM7_Chemical_Potential_ev	-2.4955
PM7_Electronigativity_ev	2.4955
PM7_Back_Donation_Energy_ev	-0.846125
PM7_Electrophilicity_ev	0.9200059462254395
OPENEYE_Name	2-hydroxy-5-[5-[(4-nitroanilino)methyl]-2-furyl]benzoate
SMILES	c1cc(c(cc1c2ccc(o2)CNc3ccc(cc3)N(=O)=O)C(=O)[O-])O
Canonical_SMILES	OC(=O)c1cc(ccc1O)c1ccc(o1)CNc1ccc(cc1)N(=O)=O
InChI	1/C18H14N2O6/c21-16-7-1-11(9-15(16)18(22)23)17-8-6-14(26-17)10-19-12-2-4-13(5-3-12)20(24)25/h1-9,19,21H,10H2,(H,22,23)/p-1/fC18H13N2O6/q-1
InChI_3D	1S/C18H14N2O6/c21-16-7-1-11(9-15(16)18(22)23)17-8-6-14(26-17)10-19-12-2-4-13(5-3-12)20(24)25/h1-9,19,21H,10H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,18,10,12,13,16,11,14,15,17,19,20,25,22,26,21,23,24/E:(2,3)(4,5)(22,23)(24,25)/F:m/E:m/CRV:20.5/rA:39nCCCCCCCCCCCCCCCCCCNNOOOOOO-HHHHHHHHHHHHH/rB:;;d2;s3;d1;;s7;;s1d9;s9;s2d3;s4d5;s6d11;d7s10;d8;s11;s16;s12s18;s13;d20;d17;d20;s15s16;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s25;/rC:-1.9986,.5888,0;4.9091,1.2074,0;3.7464,-.0803,0;5.6552,.5338,0;4.4924,-.7539,0;-2.9548,.899,0;;1.0015,0,0;-1.4632,2.2391,0;-1.2577,1.2604,0;-2.4193,2.5493,0;3.9585,.897,0;5.4506,-.4503,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;-2.6247,3.528,0;2.2648,1.2595,0;3.2163,1.5672,0;6.1928,-1.1205,0;7.1443,-.8128,0;-1.8799,4.1953,0;5.9835,-2.0983,0;.5008,1.5426,0;-4.1211,2.1895,0;-3.575,3.8395,0;-1.8938,.0999,0;5.013,1.6965,0;3.2704,-.2334,0;6.1305,.689,0;4.3863,-1.2426,0;-3.3252,.5632,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0912,2.5733,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;-4.4926,1.8548,0;
Duplicates	CHEMBL5197026_m2_t1;CHEMBL5222238_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197026_m2_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197026_m2_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197026_m2_t1.sdf