CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190607_m2_p7 (2532848)

Formula C₁₅H₁₃NO₄

MW 271.27

InChIKey GZUXGAFRUJUOSI-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 1.047

PSA 87.28

MR 74.7347

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.85193

PM7_Total_Energy_ev -3380.65927

PM7_Electronic_Energy_ev -21919.495

PM7_Dipole_Debye 22.86546

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.059

PM7_LUMO_Energy_ev -1.776

PM7_COSMO_Area_square_ang 290.62

PM7_COSMO_Volue_cubic_ang 320.52

PM7_Electron_Affinity_ev 1.776

PM7_Ionization_Energy_ev 8.059

PM7_Energy_Gap_ev 6.283

PM7_Global_Hardness_ev 3.1415

PM7_Global_Softness_ev 0.31831927423205475

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -0.785375

PM7_Electrophilicity_ev 3.848767507560083

OPENEYE_Name 2-hydroxy-5-[5-[(prop-2-ynylammonio)methyl]-2-furyl]benzoate

SMILES C#CC[NH2+]Cc1ccc(o1)c2ccc(c(c2)C(=O)[O-])O

Canonical_SMILES C#CC[NH2+]Cc1ccc(o1)c1ccc(c(c1)C(=O)O)O

InChI 1/C15H13NO4/c1-2-7-16-9-11-4-6-14(20-11)10-3-5-13(17)12(8-10)15(18)19/h1,3-6,8,16-17H,7,9H2,(H,18,19)/f/h16H

InChI_3D 1S/C15H13NO4/c1-2-7-16-9-11-4-6-14(20-11)10-3-5-13(17)12(8-10)15(18)19/h1,3-6,8,16-17H,7,9H2,(H,18,19)/p+1

AuxInfo 1/1/N:1,2,3,6,4,5,14,7,15,8,12,9,10,11,13,16,19,17,20,18/E:(18,19)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCN+OOOO-HHHHHHHHHHHHH/rB:t1;;d3;;s5;;s3d7;s7;s4d9;d5s8;d6;s9;s2;s12;s14s15;d13;s11s12;s10;s13;s1;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s19;s16;/rC:6.0707,2.4902,0;5.1193,2.1825,0;-1.9986,.5888,0;-2.9548,.899,0;;1.0015,0,0;-1.4632,2.2391,0;-1.2577,1.2604,0;-2.4193,2.5493,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;-2.6247,3.528,0;4.1678,1.8749,0;2.2648,1.2595,0;3.2163,1.5672,0;-1.8799,4.1953,0;.5008,1.5426,0;-4.1211,2.1895,0;-3.575,3.8395,0;6.5465,2.6441,0;-1.8938,.0999,0;-3.3252,.5632,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0912,2.5733,0;4.3216,1.3991,0;4.0139,2.3506,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;-4.4926,1.8548,0;3.0624,2.0429,0;

Duplicates CHEMBL5190607_m2_p7;CHEMBL5222054_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190607_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190607_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190607_m2_p7.sdf

Formula	C₁₅H₁₃NO₄
MW	271.27
InChIKey	GZUXGAFRUJUOSI-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	1.047
PSA	87.28
MR	74.7347
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.85193
PM7_Total_Energy_ev	-3380.65927
PM7_Electronic_Energy_ev	-21919.495
PM7_Dipole_Debye	22.86546
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.059
PM7_LUMO_Energy_ev	-1.776
PM7_COSMO_Area_square_ang	290.62
PM7_COSMO_Volue_cubic_ang	320.52
PM7_Electron_Affinity_ev	1.776
PM7_Ionization_Energy_ev	8.059
PM7_Energy_Gap_ev	6.283
PM7_Global_Hardness_ev	3.1415
PM7_Global_Softness_ev	0.31831927423205475
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-0.785375
PM7_Electrophilicity_ev	3.848767507560083
OPENEYE_Name	2-hydroxy-5-[5-[(prop-2-ynylammonio)methyl]-2-furyl]benzoate
SMILES	C#CC[NH2+]Cc1ccc(o1)c2ccc(c(c2)C(=O)[O-])O
Canonical_SMILES	C#CC[NH2+]Cc1ccc(o1)c1ccc(c(c1)C(=O)O)O
InChI	1/C15H13NO4/c1-2-7-16-9-11-4-6-14(20-11)10-3-5-13(17)12(8-10)15(18)19/h1,3-6,8,16-17H,7,9H2,(H,18,19)/f/h16H
InChI_3D	1S/C15H13NO4/c1-2-7-16-9-11-4-6-14(20-11)10-3-5-13(17)12(8-10)15(18)19/h1,3-6,8,16-17H,7,9H2,(H,18,19)/p+1
AuxInfo	1/1/N:1,2,3,6,4,5,14,7,15,8,12,9,10,11,13,16,19,17,20,18/E:(18,19)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCN+OOOO-HHHHHHHHHHHHH/rB:t1;;d3;;s5;;s3d7;s7;s4d9;d5s8;d6;s9;s2;s12;s14s15;d13;s11s12;s10;s13;s1;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s19;s16;/rC:6.0707,2.4902,0;5.1193,2.1825,0;-1.9986,.5888,0;-2.9548,.899,0;;1.0015,0,0;-1.4632,2.2391,0;-1.2577,1.2604,0;-2.4193,2.5493,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;-2.6247,3.528,0;4.1678,1.8749,0;2.2648,1.2595,0;3.2163,1.5672,0;-1.8799,4.1953,0;.5008,1.5426,0;-4.1211,2.1895,0;-3.575,3.8395,0;6.5465,2.6441,0;-1.8938,.0999,0;-3.3252,.5632,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0912,2.5733,0;4.3216,1.3991,0;4.0139,2.3506,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;-4.4926,1.8548,0;3.0624,2.0429,0;
Duplicates	CHEMBL5190607_m2_p7;CHEMBL5222054_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190607_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190607_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190607_m2_p7.sdf