CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197026_m2_t0 (2539878)

Formula C₁₈H₁₄N₂O₆

MW 354.32

InChIKey FKGUQYXGXXWEJJ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 4.3583

PSA 132.36

MR 94.1605

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.92222

PM7_Total_Energy_ev -4540.11486

PM7_Electronic_Energy_ev -30895.56038

PM7_Dipole_Debye 9.8229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 364.87

PM7_COSMO_Volue_cubic_ang 390.84

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 3.3119160089115214

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

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)/f/h22H

InChI_3D 1S/C18H15N2O6/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)(H,24,25)

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:1,2,3,4,5,8,6,7,9,18,10,12,13,16,11,14,15,17,19,20,25,26,22,21,23,24/E:(2,3)(4,5)(24,25)/CRV:20.5/rA:40nCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s7;;s1d9;s9;s2d3;s4d5;s6d11;d7s10;d8;s11;s16;s12s18;s13;s20;d17;d20;s15s16;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s25;s26;/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;-3.6777,4.3288,0;

Duplicates CHEMBL5197026_m2_t0;CHEMBL5222238_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197026_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197026_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197026_m2_t0.sdf

Formula	C₁₈H₁₄N₂O₆
MW	354.32
InChIKey	FKGUQYXGXXWEJJ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	4.3583
PSA	132.36
MR	94.1605
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.92222
PM7_Total_Energy_ev	-4540.11486
PM7_Electronic_Energy_ev	-30895.56038
PM7_Dipole_Debye	9.8229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	364.87
PM7_COSMO_Volue_cubic_ang	390.84
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	3.3119160089115214
OPENEYE_Name	2-hydroxy-5-[5-[(4-nitroanilino)methyl]-2-furyl]benzoic acid
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)/f/h22H
InChI_3D	1S/C18H15N2O6/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)(H,24,25)
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:1,2,3,4,5,8,6,7,9,18,10,12,13,16,11,14,15,17,19,20,25,26,22,21,23,24/E:(2,3)(4,5)(24,25)/CRV:20.5/rA:40nCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s7;;s1d9;s9;s2d3;s4d5;s6d11;d7s10;d8;s11;s16;s12s18;s13;s20;d17;d20;s15s16;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s25;s26;/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;-3.6777,4.3288,0;
Duplicates	CHEMBL5197026_m2_t0;CHEMBL5222238_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197026_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197026_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197026_m2_t0.sdf