CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190412_m2_p7 (2532634)

Formula C₁₉H₁₇NO₅

MW 339.35

InChIKey FFMIGCXHBVGGLG-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.3196

PSA 107.51

MR 93.4687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.00991

PM7_Total_Energy_ev -4223.01586

PM7_Electronic_Energy_ev -31140.45864

PM7_Dipole_Debye 20.92663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.257

PM7_LUMO_Energy_ev -1.567

PM7_COSMO_Area_square_ang 340.26

PM7_COSMO_Volue_cubic_ang 388.26

PM7_Electron_Affinity_ev 1.567

PM7_Ionization_Energy_ev 8.257

PM7_Energy_Gap_ev 6.69

PM7_Global_Hardness_ev 3.345

PM7_Global_Softness_ev 0.29895366218236175

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -0.83625

PM7_Electrophilicity_ev 3.6065387144992527

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

SMILES c1cc(c(cc1c2ccc(o2)C[NH2+]Cc3ccc(cc3)O)C(=O)[O-])O

Canonical_SMILES Oc1ccc(cc1)C[NH2+]Cc1ccc(o1)c1ccc(c(c1)C(=O)O)O

InChI 1/C19H17NO5/c21-14-4-1-12(2-5-14)10-20-11-15-6-8-18(25-15)13-3-7-17(22)16(9-13)19(23)24/h1-9,20-22H,10-11H2,(H,23,24)/f/h20H

InChI_3D 1S/C19H17NO5/c21-14-4-1-12(2-5-14)10-20-11-15-6-8-18(25-15)13-3-7-17(22)16(9-13)19(23)24/h1-9,20-22H,10-11H2,(H,23,24)/p+1

AuxInfo 1/1/N:2,3,1,5,6,8,4,7,9,18,19,12,10,13,16,11,14,15,17,20,23,24,21,25,22/E:(1,2)(4,5)(23,24)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCN+OOOOO-HHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;;s1d9;s9;s2d3;s5d6;s4d11;d7s10;d8;s11;s12;s16;s18s19;d17;s15s16;s13;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s23;s24;s20;/rC:-1.9986,.5888,0;5.3257,3.161,0;5.8595,1.5102,0;-2.9548,.899,0;6.2821,3.4703,0;6.816,1.8195,0;;1.0015,0,0;-1.4632,2.2391,0;-1.2577,1.2604,0;-2.4193,2.5493,0;5.1193,2.1825,0;7.0321,2.8011,0;-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;7.9836,3.1088,0;-4.1211,2.1895,0;-3.575,3.8395,0;-1.8938,.0999,0;4.9541,3.4956,0;5.7542,1.0214,0;-3.3252,.5632,0;6.3853,3.9595,0;7.1861,1.4833,0;-.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;8.0883,3.5977,0;-4.4926,1.8548,0;3.0624,2.0429,0;

Duplicates CHEMBL5190412_m2_p7;CHEMBL5221863_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190412_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190412_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190412_m2_p7.sdf

Formula	C₁₉H₁₇NO₅
MW	339.35
InChIKey	FFMIGCXHBVGGLG-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.3196
PSA	107.51
MR	93.4687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.00991
PM7_Total_Energy_ev	-4223.01586
PM7_Electronic_Energy_ev	-31140.45864
PM7_Dipole_Debye	20.92663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.257
PM7_LUMO_Energy_ev	-1.567
PM7_COSMO_Area_square_ang	340.26
PM7_COSMO_Volue_cubic_ang	388.26
PM7_Electron_Affinity_ev	1.567
PM7_Ionization_Energy_ev	8.257
PM7_Energy_Gap_ev	6.69
PM7_Global_Hardness_ev	3.345
PM7_Global_Softness_ev	0.29895366218236175
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-0.83625
PM7_Electrophilicity_ev	3.6065387144992527
OPENEYE_Name	2-hydroxy-5-[5-[[(4-hydroxyphenyl)methylammonio]methyl]-2-furyl]benzoate
SMILES	c1cc(c(cc1c2ccc(o2)C[NH2+]Cc3ccc(cc3)O)C(=O)[O-])O
Canonical_SMILES	Oc1ccc(cc1)C[NH2+]Cc1ccc(o1)c1ccc(c(c1)C(=O)O)O
InChI	1/C19H17NO5/c21-14-4-1-12(2-5-14)10-20-11-15-6-8-18(25-15)13-3-7-17(22)16(9-13)19(23)24/h1-9,20-22H,10-11H2,(H,23,24)/f/h20H
InChI_3D	1S/C19H17NO5/c21-14-4-1-12(2-5-14)10-20-11-15-6-8-18(25-15)13-3-7-17(22)16(9-13)19(23)24/h1-9,20-22H,10-11H2,(H,23,24)/p+1
AuxInfo	1/1/N:2,3,1,5,6,8,4,7,9,18,19,12,10,13,16,11,14,15,17,20,23,24,21,25,22/E:(1,2)(4,5)(23,24)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCN+OOOOO-HHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;;s1d9;s9;s2d3;s5d6;s4d11;d7s10;d8;s11;s12;s16;s18s19;d17;s15s16;s13;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s23;s24;s20;/rC:-1.9986,.5888,0;5.3257,3.161,0;5.8595,1.5102,0;-2.9548,.899,0;6.2821,3.4703,0;6.816,1.8195,0;;1.0015,0,0;-1.4632,2.2391,0;-1.2577,1.2604,0;-2.4193,2.5493,0;5.1193,2.1825,0;7.0321,2.8011,0;-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;7.9836,3.1088,0;-4.1211,2.1895,0;-3.575,3.8395,0;-1.8938,.0999,0;4.9541,3.4956,0;5.7542,1.0214,0;-3.3252,.5632,0;6.3853,3.9595,0;7.1861,1.4833,0;-.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;8.0883,3.5977,0;-4.4926,1.8548,0;3.0624,2.0429,0;
Duplicates	CHEMBL5190412_m2_p7;CHEMBL5221863_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190412_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190412_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190412_m2_p7.sdf