CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195747 (2538477)

Formula C₂₀H₂₂N₂O₂

MW 322.41

InChIKey JEEGYYRFJGRXLU-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.5559

PSA 54.12

MR 97.8944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.06064

PM7_Total_Energy_ev -3715.82418

PM7_Electronic_Energy_ev -28335.57428

PM7_Dipole_Debye 5.16896

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -0.288

PM7_COSMO_Area_square_ang 356.74

PM7_COSMO_Volue_cubic_ang 402.7

PM7_Electron_Affinity_ev 0.288

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 2.319260267194458

OPENEYE_Name 2-(2-~{tert}-butylphenoxy)-~{N}-(1~{H}-indol-5-yl)acetamide

SMILES c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc3c(c2)cc[nH]3

Canonical_SMILES O=C(Nc1ccc2c(c1)cc[nH]2)COc1ccccc1C(C)(C)C

InChI 1/C20H22N2O2/c1-20(2,3)16-6-4-5-7-18(16)24-13-19(23)22-15-8-9-17-14(12-15)10-11-21-17/h4-12,21H,13H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H22N2O2/c1-20(2,3)16-6-4-5-7-18(16)24-13-19(23)22-15-8-9-17-14(12-15)10-11-21-17/h4-12,21H,13H2,1-3H3,(H,22,23)

AuxInfo 1/1/N:16,17,18,1,2,3,6,5,4,7,9,8,19,10,13,11,12,14,15,20,21,22,23,24/E:(1,2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7s8;d3;s4d10;s5d8;d6s11;;;;;s15;s11s16s17s18;s9s12;s13s15;d15;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;/rC:-2.589,-6.2641,0;-1.7222,-5.7654,0;-3.4572,-5.7679,0;.868,1.5138,0;0,1.0058,0;-1.7237,-4.7602,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-3.4587,-4.7627,0;1.736,1.0058,0;;-2.5919,-4.2538,0;-.8639,-1.5013,0;-4.4819,-3.0262,0;-5.4743,-4.7626,0;-5.8463,-3.3982,0;-1.7292,-2.0025,0;-4.9781,-3.8944,0;2.6938,1.3169,0;-.8653,-.5013,0;.0029,-2,0;-2.5945,-2.5038,0;-2.5883,-6.7641,0;-1.2892,-6.0154,0;-3.8895,-6.0192,0;.868,2.0138,0;-.4337,1.2545,0;-1.2903,-4.5108,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-4.916,-2.7781,0;-4.0478,-3.2743,0;-4.2338,-2.5921,0;-5.0402,-5.0107,0;-5.9084,-4.5145,0;-5.7224,-5.1967,0;-5.5982,-2.9641,0;-6.0944,-3.8323,0;-6.2804,-3.1501,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;2.8483,1.7924,0;-1.2987,-.2519,0;

Duplicates CHEMBL5195747

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195747.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195747.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195747.sdf

Formula	C₂₀H₂₂N₂O₂
MW	322.41
InChIKey	JEEGYYRFJGRXLU-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.5559
PSA	54.12
MR	97.8944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.06064
PM7_Total_Energy_ev	-3715.82418
PM7_Electronic_Energy_ev	-28335.57428
PM7_Dipole_Debye	5.16896
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-0.288
PM7_COSMO_Area_square_ang	356.74
PM7_COSMO_Volue_cubic_ang	402.7
PM7_Electron_Affinity_ev	0.288
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	2.319260267194458
OPENEYE_Name	2-(2-~{tert}-butylphenoxy)-~{N}-(1~{H}-indol-5-yl)acetamide
SMILES	c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc3c(c2)cc[nH]3
Canonical_SMILES	O=C(Nc1ccc2c(c1)cc[nH]2)COc1ccccc1C(C)(C)C
InChI	1/C20H22N2O2/c1-20(2,3)16-6-4-5-7-18(16)24-13-19(23)22-15-8-9-17-14(12-15)10-11-21-17/h4-12,21H,13H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H22N2O2/c1-20(2,3)16-6-4-5-7-18(16)24-13-19(23)22-15-8-9-17-14(12-15)10-11-21-17/h4-12,21H,13H2,1-3H3,(H,22,23)
AuxInfo	1/1/N:16,17,18,1,2,3,6,5,4,7,9,8,19,10,13,11,12,14,15,20,21,22,23,24/E:(1,2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7s8;d3;s4d10;s5d8;d6s11;;;;;s15;s11s16s17s18;s9s12;s13s15;d15;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;/rC:-2.589,-6.2641,0;-1.7222,-5.7654,0;-3.4572,-5.7679,0;.868,1.5138,0;0,1.0058,0;-1.7237,-4.7602,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-3.4587,-4.7627,0;1.736,1.0058,0;;-2.5919,-4.2538,0;-.8639,-1.5013,0;-4.4819,-3.0262,0;-5.4743,-4.7626,0;-5.8463,-3.3982,0;-1.7292,-2.0025,0;-4.9781,-3.8944,0;2.6938,1.3169,0;-.8653,-.5013,0;.0029,-2,0;-2.5945,-2.5038,0;-2.5883,-6.7641,0;-1.2892,-6.0154,0;-3.8895,-6.0192,0;.868,2.0138,0;-.4337,1.2545,0;-1.2903,-4.5108,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-4.916,-2.7781,0;-4.0478,-3.2743,0;-4.2338,-2.5921,0;-5.0402,-5.0107,0;-5.9084,-4.5145,0;-5.7224,-5.1967,0;-5.5982,-2.9641,0;-6.0944,-3.8323,0;-6.2804,-3.1501,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;2.8483,1.7924,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5195747
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195747.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195747.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195747.sdf