CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187992 (2529932)

Formula C₁₈H₂₀ClNO₃

MW 333.81

InChIKey CGZDTELICCKVIX-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.4336

PSA 58.56

MR 93.0707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.48463

PM7_Total_Energy_ev -3819.72021

PM7_Electronic_Energy_ev -27645.91525

PM7_Dipole_Debye 4.69864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.318

PM7_COSMO_Area_square_ang 353.87

PM7_COSMO_Volue_cubic_ang 400.03

PM7_Electron_Affinity_ev 0.318

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.5785

PM7_Electronigativity_ev 4.5785

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.460117621171224

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

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

Canonical_SMILES O=C(Nc1ccc(cc1)O)COc1ccc(cc1C(C)(C)C)Cl

InChI 1/C18H20ClNO3/c1-18(2,3)15-10-12(19)4-9-16(15)23-11-17(22)20-13-5-7-14(21)8-6-13/h4-10,21H,11H2,1-3H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H20ClNO3/c1-18(2,3)15-10-12(19)4-9-16(15)23-11-17(22)20-13-5-7-14(21)8-6-13/h4-10,21H,11H2,1-3H3,(H,20,22)

AuxInfo 1/1/N:14,15,16,6,1,2,3,4,5,7,17,12,9,10,8,11,13,18,23,19,21,20,22/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;;;;;s13;s8s14s15s16;s9s13;d13;s10;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,-3.4975,0;-1.7351,-4.0001,0;-.8676,-5.5026,0;.0029,-5,0;;0,2.0104,0;0,-4,0;-1.7411,-5.0052,0;.866,-1.5,0;.3709,-6.3655,0;1.3684,-4.632,0;1.7364,-5.9975,0;.866,-2.5,0;.8697,-5.4988,0;0,-1,0;1.7321,-1,0;0,3.0104,0;.866,-3.5,0;-2.6071,-5.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8639,-2.9975,0;-2.1674,-3.7488,0;-.8661,-6.0026,0;-.0625,-6.1161,0;.8043,-6.6149,0;.1215,-6.7989,0;1.8018,-4.8814,0;.935,-4.3826,0;1.6178,-4.1986,0;1.487,-6.4309,0;1.9858,-5.5641,0;2.1698,-6.2469,0;.366,-2.5,0;1.366,-2.5,0;-.433,-1.25,0;-.433,3.2604,0;

Duplicates CHEMBL5187992

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187992.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187992.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187992.sdf

Formula	C₁₈H₂₀ClNO₃
MW	333.81
InChIKey	CGZDTELICCKVIX-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.4336
PSA	58.56
MR	93.0707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.48463
PM7_Total_Energy_ev	-3819.72021
PM7_Electronic_Energy_ev	-27645.91525
PM7_Dipole_Debye	4.69864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.318
PM7_COSMO_Area_square_ang	353.87
PM7_COSMO_Volue_cubic_ang	400.03
PM7_Electron_Affinity_ev	0.318
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.5785
PM7_Electronigativity_ev	4.5785
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.460117621171224
OPENEYE_Name	2-(2-~{tert}-butyl-4-chloro-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide
SMILES	c1cc(ccc1NC(=O)COc2ccc(cc2C(C)(C)C)Cl)O
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1ccc(cc1C(C)(C)C)Cl
InChI	1/C18H20ClNO3/c1-18(2,3)15-10-12(19)4-9-16(15)23-11-17(22)20-13-5-7-14(21)8-6-13/h4-10,21H,11H2,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H20ClNO3/c1-18(2,3)15-10-12(19)4-9-16(15)23-11-17(22)20-13-5-7-14(21)8-6-13/h4-10,21H,11H2,1-3H3,(H,20,22)
AuxInfo	1/1/N:14,15,16,6,1,2,3,4,5,7,17,12,9,10,8,11,13,18,23,19,21,20,22/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;;;;;s13;s8s14s15s16;s9s13;d13;s10;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,-3.4975,0;-1.7351,-4.0001,0;-.8676,-5.5026,0;.0029,-5,0;;0,2.0104,0;0,-4,0;-1.7411,-5.0052,0;.866,-1.5,0;.3709,-6.3655,0;1.3684,-4.632,0;1.7364,-5.9975,0;.866,-2.5,0;.8697,-5.4988,0;0,-1,0;1.7321,-1,0;0,3.0104,0;.866,-3.5,0;-2.6071,-5.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8639,-2.9975,0;-2.1674,-3.7488,0;-.8661,-6.0026,0;-.0625,-6.1161,0;.8043,-6.6149,0;.1215,-6.7989,0;1.8018,-4.8814,0;.935,-4.3826,0;1.6178,-4.1986,0;1.487,-6.4309,0;1.9858,-5.5641,0;2.1698,-6.2469,0;.366,-2.5,0;1.366,-2.5,0;-.433,-1.25,0;-.433,3.2604,0;
Duplicates	CHEMBL5187992
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187992.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187992.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187992.sdf