CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198021 (2540926)

Formula C₁₇H₂₀N₂O₃

MW 300.36

InChIKey AJQJTUQBGHEQKP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.1752

PSA 71.45

MR 85.8557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.34842

PM7_Total_Energy_ev -3615.86732

PM7_Electronic_Energy_ev -25832.95907

PM7_Dipole_Debye 0.73651

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 330.19

PM7_COSMO_Volue_cubic_ang 370.02

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.758123151376698

OPENEYE_Name 2-(2-~{tert}-butylphenoxy)-~{N}-(5-hydroxy-2-pyridyl)acetamide

SMILES c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cn2)O

Canonical_SMILES O=C(Nc1ccc(cn1)O)COc1ccccc1C(C)(C)C

InChI 1/C17H20N2O3/c1-17(2,3)13-6-4-5-7-14(13)22-11-16(21)19-15-9-8-12(20)10-18-15/h4-10,20H,11H2,1-3H3,(H,18,19,21)/f/h19H

InChI_3D 1S/C17H20N2O3/c1-17(2,3)13-6-4-5-7-14(13)22-11-16(21)19-15-9-8-12(20)10-18-15/h4-10,20H,11H2,1-3H3,(H,18,19,21)

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,7,16,9,8,10,11,12,17,18,19,21,20,22/E:(1,2,3)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s6;;;;;s12;s8s13s14s15;s7d11;s11s12;d12;s9;s10s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s21;/rC:-6.724,2.1052,0;-5.8579,1.6053,0;-6.7298,3.1052,0;-4.9889,2.1104,0;;-.8675,.4975,0;.8675,1.5027,0;-5.8608,3.6104,0;.8675,.4975,0;-4.9859,3.1156,0;-.8675,1.5027,0;-1.7379,3.0001,0;-6.8667,4.6045,0;-4.8667,4.6163,0;-5.8726,5.6104,0;-2.6054,3.4976,0;-5.8667,4.6104,0;0,2.0104,0;-1.735,2.0001,0;-.8734,3.5027,0;1.7328,-.0038,0;-3.4729,3.995,0;-7.1563,1.8539,0;-5.8572,1.1053,0;-7.1639,3.3533,0;-4.5559,1.8604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-6.8637,4.1045,0;-6.8696,5.1045,0;-7.3667,4.6015,0;-4.8697,5.1163,0;-4.8638,4.1163,0;-4.3667,4.6192,0;-6.3726,5.6074,0;-5.3726,5.6133,0;-5.8755,6.1104,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-2.1673,1.7489,0;2.1662,.2456,0;

Duplicates CHEMBL5198021

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198021.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198021.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198021.sdf

Formula	C₁₇H₂₀N₂O₃
MW	300.36
InChIKey	AJQJTUQBGHEQKP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.1752
PSA	71.45
MR	85.8557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.34842
PM7_Total_Energy_ev	-3615.86732
PM7_Electronic_Energy_ev	-25832.95907
PM7_Dipole_Debye	0.73651
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	330.19
PM7_COSMO_Volue_cubic_ang	370.02
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.758123151376698
OPENEYE_Name	2-(2-~{tert}-butylphenoxy)-~{N}-(5-hydroxy-2-pyridyl)acetamide
SMILES	c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cn2)O
Canonical_SMILES	O=C(Nc1ccc(cn1)O)COc1ccccc1C(C)(C)C
InChI	1/C17H20N2O3/c1-17(2,3)13-6-4-5-7-14(13)22-11-16(21)19-15-9-8-12(20)10-18-15/h4-10,20H,11H2,1-3H3,(H,18,19,21)/f/h19H
InChI_3D	1S/C17H20N2O3/c1-17(2,3)13-6-4-5-7-14(13)22-11-16(21)19-15-9-8-12(20)10-18-15/h4-10,20H,11H2,1-3H3,(H,18,19,21)
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,7,16,9,8,10,11,12,17,18,19,21,20,22/E:(1,2,3)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s6;;;;;s12;s8s13s14s15;s7d11;s11s12;d12;s9;s10s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s21;/rC:-6.724,2.1052,0;-5.8579,1.6053,0;-6.7298,3.1052,0;-4.9889,2.1104,0;;-.8675,.4975,0;.8675,1.5027,0;-5.8608,3.6104,0;.8675,.4975,0;-4.9859,3.1156,0;-.8675,1.5027,0;-1.7379,3.0001,0;-6.8667,4.6045,0;-4.8667,4.6163,0;-5.8726,5.6104,0;-2.6054,3.4976,0;-5.8667,4.6104,0;0,2.0104,0;-1.735,2.0001,0;-.8734,3.5027,0;1.7328,-.0038,0;-3.4729,3.995,0;-7.1563,1.8539,0;-5.8572,1.1053,0;-7.1639,3.3533,0;-4.5559,1.8604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-6.8637,4.1045,0;-6.8696,5.1045,0;-7.3667,4.6015,0;-4.8697,5.1163,0;-4.8638,4.1163,0;-4.3667,4.6192,0;-6.3726,5.6074,0;-5.3726,5.6133,0;-5.8755,6.1104,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-2.1673,1.7489,0;2.1662,.2456,0;
Duplicates	CHEMBL5198021
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198021.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198021.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198021.sdf