CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189370 (2531432)

Formula C₁₉H₂₃NO₄

MW 329.4

InChIKey HKUHZZUXZSATRZ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.7888

PSA 67.79

MR 94.5527

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.60839

PM7_Total_Energy_ev -4011.02222

PM7_Electronic_Energy_ev -29905.67026

PM7_Dipole_Debye 3.9639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 359.87

PM7_COSMO_Volue_cubic_ang 409.53

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -4.3555

PM7_Electronigativity_ev 4.3555

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 2.2991613440795056

OPENEYE_Name 2-(2-~{tert}-butyl-4-methoxy-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide

SMILES c1cc(ccc1NC(=O)COc2ccc(cc2C(C)(C)C)OC)O

Canonical_SMILES COc1ccc(c(c1)C(C)(C)C)OCC(=O)Nc1ccc(cc1)O

InChI 1/C19H23NO4/c1-19(2,3)16-11-15(23-4)9-10-17(16)24-12-18(22)20-13-5-7-14(21)8-6-13/h5-11,21H,12H2,1-4H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H23NO4/c1-19(2,3)16-11-15(23-4)9-10-17(16)24-12-18(22)20-13-5-7-14(21)8-6-13/h5-11,21H,12H2,1-4H3,(H,20,22)

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,5,6,7,18,9,10,11,8,12,13,19,20,22,21,23,24/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6d8;;;;;;s13;s8s14s15s16;s9s13;d13;s10;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.744,-4.0052,0;.8734,-3.5026,0;.8765,-5.5077,0;.0059,-5.0051,0;;0,2.0104,0;1.7411,-5.0052,0;0,-4,0;-.866,-1.5,0;-2.0096,-5.02,0;-1.0045,-6.7491,0;-2.3716,-6.3871,0;2.6071,-6.5052,0;-.866,-2.5,0;-1.507,-5.8846,0;0,-1,0;-1.7321,-1,0;0,3.0104,0;2.6071,-5.5052,0;-.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1773,-3.7558,0;.8749,-3.0026,0;.8772,-6.0077,0;-1.5773,-4.7688,0;-2.4419,-5.2713,0;-2.2609,-4.5878,0;-1.4367,-7.0004,0;-.5722,-6.4979,0;-.7532,-7.1814,0;-2.6228,-5.9549,0;-2.1203,-6.8194,0;-2.8038,-6.6384,0;2.1071,-6.5052,0;3.1071,-6.5052,0;2.6071,-7.0052,0;-1.366,-2.5,0;-.366,-2.5,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates CHEMBL5189370

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189370.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189370.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189370.sdf

Formula	C₁₉H₂₃NO₄
MW	329.4
InChIKey	HKUHZZUXZSATRZ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.7888
PSA	67.79
MR	94.5527
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.60839
PM7_Total_Energy_ev	-4011.02222
PM7_Electronic_Energy_ev	-29905.67026
PM7_Dipole_Debye	3.9639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	359.87
PM7_COSMO_Volue_cubic_ang	409.53
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-4.3555
PM7_Electronigativity_ev	4.3555
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	2.2991613440795056
OPENEYE_Name	2-(2-~{tert}-butyl-4-methoxy-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide
SMILES	c1cc(ccc1NC(=O)COc2ccc(cc2C(C)(C)C)OC)O
Canonical_SMILES	COc1ccc(c(c1)C(C)(C)C)OCC(=O)Nc1ccc(cc1)O
InChI	1/C19H23NO4/c1-19(2,3)16-11-15(23-4)9-10-17(16)24-12-18(22)20-13-5-7-14(21)8-6-13/h5-11,21H,12H2,1-4H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H23NO4/c1-19(2,3)16-11-15(23-4)9-10-17(16)24-12-18(22)20-13-5-7-14(21)8-6-13/h5-11,21H,12H2,1-4H3,(H,20,22)
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,5,6,7,18,9,10,11,8,12,13,19,20,22,21,23,24/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6d8;;;;;;s13;s8s14s15s16;s9s13;d13;s10;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.744,-4.0052,0;.8734,-3.5026,0;.8765,-5.5077,0;.0059,-5.0051,0;;0,2.0104,0;1.7411,-5.0052,0;0,-4,0;-.866,-1.5,0;-2.0096,-5.02,0;-1.0045,-6.7491,0;-2.3716,-6.3871,0;2.6071,-6.5052,0;-.866,-2.5,0;-1.507,-5.8846,0;0,-1,0;-1.7321,-1,0;0,3.0104,0;2.6071,-5.5052,0;-.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1773,-3.7558,0;.8749,-3.0026,0;.8772,-6.0077,0;-1.5773,-4.7688,0;-2.4419,-5.2713,0;-2.2609,-4.5878,0;-1.4367,-7.0004,0;-.5722,-6.4979,0;-.7532,-7.1814,0;-2.6228,-5.9549,0;-2.1203,-6.8194,0;-2.8038,-6.6384,0;2.1071,-6.5052,0;3.1071,-6.5052,0;2.6071,-7.0052,0;-1.366,-2.5,0;-.366,-2.5,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	CHEMBL5189370
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189370.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189370.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189370.sdf