CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197131 (2539983)

Formula C₁₈H₂₂N₂O₂

MW 298.38

InChIKey OEOKEQBRCZAYFC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.238

PSA 64.35

MR 90.4421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.53337

PM7_Total_Energy_ev -3470.66986

PM7_Electronic_Energy_ev -25679.8273

PM7_Dipole_Debye 4.25045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.059

PM7_LUMO_Energy_ev 0.052

PM7_COSMO_Area_square_ang 338.53

PM7_COSMO_Volue_cubic_ang 379.65

PM7_Electron_Affinity_ev -0.052

PM7_Ionization_Energy_ev 8.059

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -4.0035

PM7_Electronigativity_ev 4.0035

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 1.9760833744297868

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

SMILES c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)N

Canonical_SMILES O=C(Nc1ccc(cc1)N)COc1ccccc1C(C)(C)C

InChI 1/C18H22N2O2/c1-18(2,3)15-6-4-5-7-16(15)22-12-17(21)20-14-10-8-13(19)9-11-14/h4-11H,12,19H2,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H22N2O2/c1-18(2,3)15-6-4-5-7-16(15)22-12-17(21)20-14-10-8-13(19)9-11-14/h4-11H,12,19H2,1-3H3,(H,20,21)

AuxInfo 1/1/N:14,15,16,1,2,3,8,4,5,6,7,17,10,11,9,12,13,18,19,20,21,22/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;;;;s13;s9s14s15s16;s10;s11s13;d13;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3406,6.2681,0;-5.2081,4.7656,0;-3.47,5.7655,0;-4.3375,4.263,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2052,5.7656,0;-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;-6.0712,6.2656,0;-2.5981,4.2604,0;-1.7321,5.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3413,6.7681,0;-5.6414,4.5162,0;-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;-1.116,3.8274,0;-.616,4.6934,0;-6.5042,6.0156,0;-6.0712,6.7656,0;-2.5981,3.7604,0;

Duplicates CHEMBL5197131

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197131.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197131.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197131.sdf

Formula	C₁₈H₂₂N₂O₂
MW	298.38
InChIKey	OEOKEQBRCZAYFC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.238
PSA	64.35
MR	90.4421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.53337
PM7_Total_Energy_ev	-3470.66986
PM7_Electronic_Energy_ev	-25679.8273
PM7_Dipole_Debye	4.25045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.059
PM7_LUMO_Energy_ev	0.052
PM7_COSMO_Area_square_ang	338.53
PM7_COSMO_Volue_cubic_ang	379.65
PM7_Electron_Affinity_ev	-0.052
PM7_Ionization_Energy_ev	8.059
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-4.0035
PM7_Electronigativity_ev	4.0035
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	1.9760833744297868
OPENEYE_Name	~{N}-(4-aminophenyl)-2-(2-~{tert}-butylphenoxy)acetamide
SMILES	c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)N
Canonical_SMILES	O=C(Nc1ccc(cc1)N)COc1ccccc1C(C)(C)C
InChI	1/C18H22N2O2/c1-18(2,3)15-6-4-5-7-16(15)22-12-17(21)20-14-10-8-13(19)9-11-14/h4-11H,12,19H2,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H22N2O2/c1-18(2,3)15-6-4-5-7-16(15)22-12-17(21)20-14-10-8-13(19)9-11-14/h4-11H,12,19H2,1-3H3,(H,20,21)
AuxInfo	1/1/N:14,15,16,1,2,3,8,4,5,6,7,17,10,11,9,12,13,18,19,20,21,22/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;;;;s13;s9s14s15s16;s10;s11s13;d13;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3406,6.2681,0;-5.2081,4.7656,0;-3.47,5.7655,0;-4.3375,4.263,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2052,5.7656,0;-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;-6.0712,6.2656,0;-2.5981,4.2604,0;-1.7321,5.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3413,6.7681,0;-5.6414,4.5162,0;-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;-1.116,3.8274,0;-.616,4.6934,0;-6.5042,6.0156,0;-6.0712,6.7656,0;-2.5981,3.7604,0;
Duplicates	CHEMBL5197131
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197131.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197131.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197131.sdf