CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192461_m2_p0 (2534847)

Formula C₂₀H₁₉NO₅

MW 353.37

InChIKey NODKAYUVULETNQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 4.0397

PSA 91.93

MR 96.68

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.64123

PM7_Total_Energy_ev -4374.19568

PM7_Electronic_Energy_ev -30961.46393

PM7_Dipole_Debye 0.96838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 386.79

PM7_COSMO_Volue_cubic_ang 414.61

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 2.870461265822785

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

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

Canonical_SMILES COc1ccc(cc1)CNCc1ccc(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/h23H

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)

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:18,2,3,1,5,6,8,4,7,9,19,20,12,10,13,16,11,14,15,17,21,24,25,22,26,23/E:(2,3)(5,6)/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/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;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;7.8865,-1.483,0;3.9585,.897,0;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;6.935,-1.7907,0;-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;7.7327,-1.0072,0;8.0404,-1.9587,0;8.3623,-1.3291,0;3.6234,.5259,0;4.2936,1.2681,0;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 CHEMBL5192461_m2_p0;CHEMBL5222275_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192461_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192461_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192461_m2_p0.sdf

Formula	C₂₀H₁₉NO₅
MW	353.37
InChIKey	NODKAYUVULETNQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	4.0397
PSA	91.93
MR	96.68
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.64123
PM7_Total_Energy_ev	-4374.19568
PM7_Electronic_Energy_ev	-30961.46393
PM7_Dipole_Debye	0.96838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	386.79
PM7_COSMO_Volue_cubic_ang	414.61
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	2.870461265822785
OPENEYE_Name	2-hydroxy-5-[5-[[(4-methoxyphenyl)methylamino]methyl]-2-furyl]benzoic acid
SMILES	c1cc(c(cc1c2ccc(o2)CNCc3ccc(cc3)OC)C(=O)O)O
Canonical_SMILES	COc1ccc(cc1)CNCc1ccc(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/h23H
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)
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:18,2,3,1,5,6,8,4,7,9,19,20,12,10,13,16,11,14,15,17,21,24,25,22,26,23/E:(2,3)(5,6)/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/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;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;7.8865,-1.483,0;3.9585,.897,0;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;6.935,-1.7907,0;-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;7.7327,-1.0072,0;8.0404,-1.9587,0;8.3623,-1.3291,0;3.6234,.5259,0;4.2936,1.2681,0;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	CHEMBL5192461_m2_p0;CHEMBL5222275_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192461_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192461_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192461_m2_p0.sdf