CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190412_m2_p0 (2532633)

Formula C₁₉H₁₇NO₅

MW 339.35

InChIKey FFMIGCXHBVGGLG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.7367

PSA 102.93

MR 92.211

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.11493

PM7_Total_Energy_ev -4224.69731

PM7_Electronic_Energy_ev -29102.01798

PM7_Dipole_Debye 0.16206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 367.08

PM7_COSMO_Volue_cubic_ang 393.56

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.9045003789792823

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

SMILES c1cc(c(cc1c2ccc(o2)CNCc3ccc(cc3)O)C(=O)O)O

Canonical_SMILES Oc1ccc(cc1)CNCc1ccc(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/h23H

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)

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:2,3,1,5,6,8,4,7,9,18,19,12,10,13,16,11,14,15,17,20,23,24,25,21,22/E:(1,2)(4,5)/rA:42nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/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;s25;/rC:-1.9986,.5888,0;5.6513,.5373,0;4.4886,-.7505,0;-2.9548,.899,0;6.3974,-.1364,0;5.2346,-1.4241,0;;1.0015,0,0;-1.4632,2.2391,0;-1.2577,1.2604,0;-2.4193,2.5493,0;4.7007,.2268,0;6.1928,-1.1205,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;-2.6247,3.528,0;3.9585,.897,0;2.2648,1.2595,0;3.2163,1.5672,0;-1.8799,4.1953,0;.5008,1.5426,0;6.935,-1.7907,0;-4.1211,2.1895,0;-3.575,3.8395,0;-1.8938,.0999,0;5.7552,1.0264,0;4.0126,-.9036,0;-3.3252,.5632,0;6.8727,.0189,0;5.1285,-1.9127,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0912,2.5733,0;3.6234,.5259,0;4.2936,1.2681,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;7.4108,-1.6368,0;-4.4926,1.8548,0;-3.6777,4.3288,0;

Duplicates CHEMBL5190412_m2_p0;CHEMBL5221863_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190412_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190412_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190412_m2_p0.sdf

Formula	C₁₉H₁₇NO₅
MW	339.35
InChIKey	FFMIGCXHBVGGLG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.7367
PSA	102.93
MR	92.211
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.11493
PM7_Total_Energy_ev	-4224.69731
PM7_Electronic_Energy_ev	-29102.01798
PM7_Dipole_Debye	0.16206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	367.08
PM7_COSMO_Volue_cubic_ang	393.56
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.9045003789792823
OPENEYE_Name	2-hydroxy-5-[5-[[(4-hydroxyphenyl)methylamino]methyl]-2-furyl]benzoic acid
SMILES	c1cc(c(cc1c2ccc(o2)CNCc3ccc(cc3)O)C(=O)O)O
Canonical_SMILES	Oc1ccc(cc1)CNCc1ccc(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/h23H
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)
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:2,3,1,5,6,8,4,7,9,18,19,12,10,13,16,11,14,15,17,20,23,24,25,21,22/E:(1,2)(4,5)/rA:42nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/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;s25;/rC:-1.9986,.5888,0;5.6513,.5373,0;4.4886,-.7505,0;-2.9548,.899,0;6.3974,-.1364,0;5.2346,-1.4241,0;;1.0015,0,0;-1.4632,2.2391,0;-1.2577,1.2604,0;-2.4193,2.5493,0;4.7007,.2268,0;6.1928,-1.1205,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;-2.6247,3.528,0;3.9585,.897,0;2.2648,1.2595,0;3.2163,1.5672,0;-1.8799,4.1953,0;.5008,1.5426,0;6.935,-1.7907,0;-4.1211,2.1895,0;-3.575,3.8395,0;-1.8938,.0999,0;5.7552,1.0264,0;4.0126,-.9036,0;-3.3252,.5632,0;6.8727,.0189,0;5.1285,-1.9127,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0912,2.5733,0;3.6234,.5259,0;4.2936,1.2681,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;7.4108,-1.6368,0;-4.4926,1.8548,0;-3.6777,4.3288,0;
Duplicates	CHEMBL5190412_m2_p0;CHEMBL5221863_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190412_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190412_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190412_m2_p0.sdf