CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198465 (2541392)

Formula C₁₈H₂₀ClNO₃

MW 333.81

InChIKey JTQMBWAODLGHCJ-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 -94.16376

PM7_Total_Energy_ev -3819.69696

PM7_Electronic_Energy_ev -27865.90741

PM7_Dipole_Debye 3.13257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 350.77

PM7_COSMO_Volue_cubic_ang 397.64

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.821731341037679

OPENEYE_Name 2-(2-~{tert}-butylphenoxy)-~{N}-(2-chloro-4-hydroxy-phenyl)acetamide

SMILES c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2Cl)O

Canonical_SMILES O=C(Nc1ccc(cc1Cl)O)COc1ccccc1C(C)(C)C

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

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

AuxInfo 1/1/N:14,15,16,1,2,3,5,6,4,7,17,10,8,12,9,11,13,18,23,19,21,20,22/E:(1,2,3)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;s6d7;d5s8;s7d9;;;;;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;-3.4611,5.7656,0;-.8675,1.5027,0;-4.3272,6.2657,0;-5.1991,4.7655,0;.8675,1.5027,0;-3.4641,4.7604,0;-5.1961,5.7707,0;0,2.0104,0;-4.3331,4.2553,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.0599,6.2745,0;0,3.7604,0;-4.336,3.2553,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0277,6.0149,0;-1.3012,1.7514,0;-4.3257,6.7657,0;-5.6336,4.5181,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-6.4941,6.0264,0;

Duplicates CHEMBL5198465

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198465.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198465.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198465.sdf

Formula	C₁₈H₂₀ClNO₃
MW	333.81
InChIKey	JTQMBWAODLGHCJ-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	-94.16376
PM7_Total_Energy_ev	-3819.69696
PM7_Electronic_Energy_ev	-27865.90741
PM7_Dipole_Debye	3.13257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	350.77
PM7_COSMO_Volue_cubic_ang	397.64
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.821731341037679
OPENEYE_Name	2-(2-~{tert}-butylphenoxy)-~{N}-(2-chloro-4-hydroxy-phenyl)acetamide
SMILES	c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2Cl)O
Canonical_SMILES	O=C(Nc1ccc(cc1Cl)O)COc1ccccc1C(C)(C)C
InChI	1/C18H20ClNO3/c1-18(2,3)13-6-4-5-7-16(13)23-11-17(22)20-15-9-8-12(21)10-14(15)19/h4-10,21H,11H2,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H20ClNO3/c1-18(2,3)13-6-4-5-7-16(13)23-11-17(22)20-15-9-8-12(21)10-14(15)19/h4-10,21H,11H2,1-3H3,(H,20,22)
AuxInfo	1/1/N:14,15,16,1,2,3,5,6,4,7,17,10,8,12,9,11,13,18,23,19,21,20,22/E:(1,2,3)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;s6d7;d5s8;s7d9;;;;;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;-3.4611,5.7656,0;-.8675,1.5027,0;-4.3272,6.2657,0;-5.1991,4.7655,0;.8675,1.5027,0;-3.4641,4.7604,0;-5.1961,5.7707,0;0,2.0104,0;-4.3331,4.2553,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.0599,6.2745,0;0,3.7604,0;-4.336,3.2553,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0277,6.0149,0;-1.3012,1.7514,0;-4.3257,6.7657,0;-5.6336,4.5181,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-6.4941,6.0264,0;
Duplicates	CHEMBL5198465
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198465.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198465.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198465.sdf