CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187421 (2529334)

Formula C₁₉H₂₀N₂O₂

MW 308.38

InChIKey REQUWIQHXNLMOT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.94628

PSA 62.12

MR 90.7527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.8808

PM7_Total_Energy_ev -3565.82417

PM7_Electronic_Energy_ev -26161.32174

PM7_Dipole_Debye 6.18465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 349.55

PM7_COSMO_Volue_cubic_ang 393.8

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 3.0755233769379844

OPENEYE_Name 2-(2-~{tert}-butylphenoxy)-~{N}-(4-cyanophenyl)acetamide

SMILES C(#N)c1ccc(cc1)NC(=O)COc2ccccc2C(C)(C)C

Canonical_SMILES N#Cc1ccc(cc1)NC(=O)COc1ccccc1C(C)(C)C

InChI 1/C19H20N2O2/c1-19(2,3)16-6-4-5-7-17(16)23-13-18(22)21-15-10-8-14(12-20)9-11-15/h4-11H,13H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H20N2O2/c1-19(2,3)16-6-4-5-7-17(16)23-13-18(22)21-15-10-8-14(12-20)9-11-15/h4-11H,13H2,1-3H3,(H,21,22)

AuxInfo 1/1/N:15,16,17,2,3,6,9,4,5,7,8,1,18,10,12,11,13,14,19,20,21,22,23/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;s1s4d5;d6;s7d8;d9s11;;;;;s14;s11s15s16s17;t1;s12s14;d14;s13s18;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;/rC:-6.0712,6.2656,0;;-.8675,.4975,0;-4.3406,6.2681,0;-5.2081,4.7656,0;.8675,.4975,0;-3.47,5.7655,0;-4.3375,4.263,0;-.8675,1.5027,0;-5.2052,5.7656,0;.8675,1.5027,0;-3.4641,4.7604,0;0,2.0104,0;-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;-6.9372,6.7656,0;-2.5981,4.2604,0;-1.7321,5.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;-4.3413,6.7681,0;-5.6414,4.5162,0;1.3001,.2469,0;-3.0378,6.0168,0;-4.339,3.763,0;-1.3012,1.7514,0;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;

Duplicates CHEMBL5187421

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187421.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187421.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187421.sdf

Formula	C₁₉H₂₀N₂O₂
MW	308.38
InChIKey	REQUWIQHXNLMOT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.94628
PSA	62.12
MR	90.7527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.8808
PM7_Total_Energy_ev	-3565.82417
PM7_Electronic_Energy_ev	-26161.32174
PM7_Dipole_Debye	6.18465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	349.55
PM7_COSMO_Volue_cubic_ang	393.8
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	3.0755233769379844
OPENEYE_Name	2-(2-~{tert}-butylphenoxy)-~{N}-(4-cyanophenyl)acetamide
SMILES	C(#N)c1ccc(cc1)NC(=O)COc2ccccc2C(C)(C)C
Canonical_SMILES	N#Cc1ccc(cc1)NC(=O)COc1ccccc1C(C)(C)C
InChI	1/C19H20N2O2/c1-19(2,3)16-6-4-5-7-17(16)23-13-18(22)21-15-10-8-14(12-20)9-11-15/h4-11H,13H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H20N2O2/c1-19(2,3)16-6-4-5-7-17(16)23-13-18(22)21-15-10-8-14(12-20)9-11-15/h4-11H,13H2,1-3H3,(H,21,22)
AuxInfo	1/1/N:15,16,17,2,3,6,9,4,5,7,8,1,18,10,12,11,13,14,19,20,21,22,23/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;s1s4d5;d6;s7d8;d9s11;;;;;s14;s11s15s16s17;t1;s12s14;d14;s13s18;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;/rC:-6.0712,6.2656,0;;-.8675,.4975,0;-4.3406,6.2681,0;-5.2081,4.7656,0;.8675,.4975,0;-3.47,5.7655,0;-4.3375,4.263,0;-.8675,1.5027,0;-5.2052,5.7656,0;.8675,1.5027,0;-3.4641,4.7604,0;0,2.0104,0;-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;-6.9372,6.7656,0;-2.5981,4.2604,0;-1.7321,5.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;-4.3413,6.7681,0;-5.6414,4.5162,0;1.3001,.2469,0;-3.0378,6.0168,0;-4.339,3.763,0;-1.3012,1.7514,0;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;
Duplicates	CHEMBL5187421
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187421.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187421.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187421.sdf