CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194437 (2537046)

Formula C₁₉H₂₀N₂O₅

MW 356.38

InChIKey YKTXZBJZADGNSE-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.3292

PSA 106.94

MR 93.3065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.86557

PM7_Total_Energy_ev -4451.1679

PM7_Electronic_Energy_ev -33017.79716

PM7_Dipole_Debye 4.60031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 374.33

PM7_COSMO_Volue_cubic_ang 425.34

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 3.0582265446224257

OPENEYE_Name ~{N}-[2-[4-(hydroxycarbamoyl)phenyl]acetyl]-~{N}-(2-hydroxyethyl)-2-phenyl-acetamide

SMILES c1ccc(cc1)CC(=O)N(C(=O)Cc2ccc(cc2)C(=O)NO)CCO

Canonical_SMILES OCCN(C(=O)Cc1ccccc1)C(=O)Cc1ccc(cc1)C(=O)NO

InChI 1/C19H20N2O5/c22-11-10-21(17(23)12-14-4-2-1-3-5-14)18(24)13-15-6-8-16(9-7-15)19(25)20-26/h1-9,22,26H,10-13H2,(H,20,25)/f/h20H

InChI_3D 1S/C19H20N2O5/c22-11-10-21(17(23)12-14-4-2-1-3-5-14)18(24)13-15-6-8-16(9-7-15)19(25)20-26/h1-9,22,26H,10-13H2,(H,20,25)

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,18,19,16,17,11,12,10,14,15,13,20,21,25,23,24,22,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s11s14;s12s15;;s18;s13;s14s15s18;d13;d14;d15;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3406,6.5181,0;-5.2081,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-3.47,6.0155,0;-4.3375,4.513,0;-5.2052,6.0156,0;0,2.0104,0;-3.4641,5.0104,0;-6.0712,6.5156,0;0,4.0104,0;-1.7321,4.0104,0;0,3.0104,0;-2.5981,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-6.9372,6.0156,0;-.866,4.5104,0;-6.0712,7.5156,0;.866,4.5104,0;-1.7321,3.0104,0;-.866,7.5104,0;-7.8032,6.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3413,7.0181,0;-5.6414,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0378,6.2668,0;-4.339,4.013,0;-.5,3.0104,0;.5,3.0104,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.366,5.5104,0;-1.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-6.9372,5.5156,0;-1.299,7.7604,0;-8.2362,6.2656,0;

Duplicates CHEMBL5194437

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194437.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194437.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194437.sdf

Formula	C₁₉H₂₀N₂O₅
MW	356.38
InChIKey	YKTXZBJZADGNSE-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.3292
PSA	106.94
MR	93.3065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.86557
PM7_Total_Energy_ev	-4451.1679
PM7_Electronic_Energy_ev	-33017.79716
PM7_Dipole_Debye	4.60031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	374.33
PM7_COSMO_Volue_cubic_ang	425.34
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	3.0582265446224257
OPENEYE_Name	~{N}-[2-[4-(hydroxycarbamoyl)phenyl]acetyl]-~{N}-(2-hydroxyethyl)-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)N(C(=O)Cc2ccc(cc2)C(=O)NO)CCO
Canonical_SMILES	OCCN(C(=O)Cc1ccccc1)C(=O)Cc1ccc(cc1)C(=O)NO
InChI	1/C19H20N2O5/c22-11-10-21(17(23)12-14-4-2-1-3-5-14)18(24)13-15-6-8-16(9-7-15)19(25)20-26/h1-9,22,26H,10-13H2,(H,20,25)/f/h20H
InChI_3D	1S/C19H20N2O5/c22-11-10-21(17(23)12-14-4-2-1-3-5-14)18(24)13-15-6-8-16(9-7-15)19(25)20-26/h1-9,22,26H,10-13H2,(H,20,25)
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,18,19,16,17,11,12,10,14,15,13,20,21,25,23,24,22,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s11s14;s12s15;;s18;s13;s14s15s18;d13;d14;d15;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3406,6.5181,0;-5.2081,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-3.47,6.0155,0;-4.3375,4.513,0;-5.2052,6.0156,0;0,2.0104,0;-3.4641,5.0104,0;-6.0712,6.5156,0;0,4.0104,0;-1.7321,4.0104,0;0,3.0104,0;-2.5981,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-6.9372,6.0156,0;-.866,4.5104,0;-6.0712,7.5156,0;.866,4.5104,0;-1.7321,3.0104,0;-.866,7.5104,0;-7.8032,6.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3413,7.0181,0;-5.6414,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0378,6.2668,0;-4.339,4.013,0;-.5,3.0104,0;.5,3.0104,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.366,5.5104,0;-1.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-6.9372,5.5156,0;-1.299,7.7604,0;-8.2362,6.2656,0;
Duplicates	CHEMBL5194437
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194437.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194437.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194437.sdf