CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192461_m2_p7 (2534848)

Formula C₂₀H₁₉NO₅

MW 353.37

InChIKey NODKAYUVULETNQ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 2.6226

PSA 96.51

MR 97.9377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.0313

PM7_Total_Energy_ev -4372.57932

PM7_Electronic_Energy_ev -33266.51642

PM7_Dipole_Debye 20.15216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.23

PM7_LUMO_Energy_ev -1.462

PM7_COSMO_Area_square_ang 363.27

PM7_COSMO_Volue_cubic_ang 412.26

PM7_Electron_Affinity_ev 1.462

PM7_Ionization_Energy_ev 8.23

PM7_Energy_Gap_ev 6.768

PM7_Global_Hardness_ev 3.384

PM7_Global_Softness_ev 0.29550827423167847

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -0.846

PM7_Electrophilicity_ev 3.4698161938534278

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

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

Canonical_SMILES COc1ccc(cc1)C[NH2+]Cc1ccc(o1)c1ccc(c(c1)C(=O)O)O

InChI 1/C20H19NO5/c1-25-15-5-2-13(3-6-15)11-21-12-16-7-9-19(26-16)14-4-8-18(22)17(10-14)20(23)24/h2-10,21-22H,11-12H2,1H3,(H,23,24)/f/h21H

InChI_3D 1S/C20H19NO5/c1-25-15-5-2-13(3-6-15)11-21-12-16-7-9-19(26-16)14-4-8-18(22)17(10-14)20(23)24/h2-10,21-22H,11-12H2,1H3,(H,23,24)/p+1

AuxInfo 1/1/N:18,2,3,1,5,6,8,4,7,9,19,20,12,10,13,16,11,14,15,17,21,24,22,25,26,23/E:(2,3)(5,6)(23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+OOOO-OHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;;s1d9;s9;s2d3;s5d6;s4d11;d7s10;d8;s11;;s12;s16;s19s20;d17;s15s16;s14;s17;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s24;s21;/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;8.7258,2.4386,0;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;7.9836,3.1088,0;-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;8.3907,2.0675,0;9.0609,2.8097,0;9.0969,2.1035,0;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 CHEMBL5192461_m2_p7;CHEMBL5222275_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192461_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192461_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192461_m2_p7.sdf

Formula	C₂₀H₁₉NO₅
MW	353.37
InChIKey	NODKAYUVULETNQ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	2.6226
PSA	96.51
MR	97.9377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.0313
PM7_Total_Energy_ev	-4372.57932
PM7_Electronic_Energy_ev	-33266.51642
PM7_Dipole_Debye	20.15216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.23
PM7_LUMO_Energy_ev	-1.462
PM7_COSMO_Area_square_ang	363.27
PM7_COSMO_Volue_cubic_ang	412.26
PM7_Electron_Affinity_ev	1.462
PM7_Ionization_Energy_ev	8.23
PM7_Energy_Gap_ev	6.768
PM7_Global_Hardness_ev	3.384
PM7_Global_Softness_ev	0.29550827423167847
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-0.846
PM7_Electrophilicity_ev	3.4698161938534278
OPENEYE_Name	2-hydroxy-5-[5-[[(4-methoxyphenyl)methylammonio]methyl]-2-furyl]benzoate
SMILES	c1cc(c(cc1c2ccc(o2)C[NH2+]Cc3ccc(cc3)OC)C(=O)[O-])O
Canonical_SMILES	COc1ccc(cc1)C[NH2+]Cc1ccc(o1)c1ccc(c(c1)C(=O)O)O
InChI	1/C20H19NO5/c1-25-15-5-2-13(3-6-15)11-21-12-16-7-9-19(26-16)14-4-8-18(22)17(10-14)20(23)24/h2-10,21-22H,11-12H2,1H3,(H,23,24)/f/h21H
InChI_3D	1S/C20H19NO5/c1-25-15-5-2-13(3-6-15)11-21-12-16-7-9-19(26-16)14-4-8-18(22)17(10-14)20(23)24/h2-10,21-22H,11-12H2,1H3,(H,23,24)/p+1
AuxInfo	1/1/N:18,2,3,1,5,6,8,4,7,9,19,20,12,10,13,16,11,14,15,17,21,24,22,25,26,23/E:(2,3)(5,6)(23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+OOOO-OHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;;s1d9;s9;s2d3;s5d6;s4d11;d7s10;d8;s11;;s12;s16;s19s20;d17;s15s16;s14;s17;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s24;s21;/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;8.7258,2.4386,0;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;7.9836,3.1088,0;-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;8.3907,2.0675,0;9.0609,2.8097,0;9.0969,2.1035,0;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	CHEMBL5192461_m2_p7;CHEMBL5222275_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192461_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192461_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192461_m2_p7.sdf