CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198514 (2541434)

Formula C₂₂H₂₉NO₃

MW 355.48

InChIKey JSVVNOMKBSQYBC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 8

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 4.82

logP 5.0777

PSA 58.56

MR 107.331

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.42242

PM7_Total_Energy_ev -4166.08769

PM7_Electronic_Energy_ev -34015.33138

PM7_Dipole_Debye 5.26537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 399.22

PM7_COSMO_Volue_cubic_ang 465.79

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 2.3451888751617838

OPENEYE_Name 2-(2,4-di~{tert}-butylphenoxy)-~{N}-(4-hydroxyphenyl)acetamide

SMILES c1cc(c(cc1C(C)(C)C)C(C)(C)C)OCC(=O)Nc2ccc(cc2)O

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

InChI 1/C22H29NO3/c1-21(2,3)15-7-12-19(18(13-15)22(4,5)6)26-14-20(25)23-16-8-10-17(24)11-9-16/h7-13,24H,14H2,1-6H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H29NO3/c1-21(2,3)15-7-12-19(18(13-15)22(4,5)6)26-14-20(25)23-16-8-10-17(24)11-9-16/h7-13,24H,14H2,1-6H3,(H,23,25)

AuxInfo 1/1/N:14,15,16,17,18,19,1,2,3,5,6,4,7,20,8,10,11,9,12,13,21,22,23,25,24,26/E:(1,2,3)(4,5,6)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s7;s2d3;s5d6;s4d9;;;;;;;;s13;s8s14s15s16;s9s17s18s19;s10s13;d13;s11;s12s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s25;/rC:-.8675,.4975,0;-4.3287,4.2579,0;-3.4612,5.7604,0;-.8675,1.5027,0;-5.1992,4.7605,0;-4.3317,6.263,0;.8675,.4975,0;;.8675,1.5027,0;-3.4641,4.7604,0;-5.2052,5.7656,0;0,2.0104,0;-1.7321,4.7604,0;1,-1,0;0,-2,0;-1,-1,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;0,-1,0;1.735,2.0001,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;-1.3001,.2469,0;-4.328,3.7579,0;-3.0278,6.0098,0;-1.3012,1.7514,0;-5.6315,4.5092,0;-4.3303,6.763,0;1.3001,.2469,0;1,-.5,0;1,-1.5,0;1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-6.5042,6.0156,0;

Duplicates CHEMBL5198514

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198514.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198514.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198514.sdf

Formula	C₂₂H₂₉NO₃
MW	355.48
InChIKey	JSVVNOMKBSQYBC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	8
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	4.82
logP	5.0777
PSA	58.56
MR	107.331
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.42242
PM7_Total_Energy_ev	-4166.08769
PM7_Electronic_Energy_ev	-34015.33138
PM7_Dipole_Debye	5.26537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	399.22
PM7_COSMO_Volue_cubic_ang	465.79
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	2.3451888751617838
OPENEYE_Name	2-(2,4-di~{tert}-butylphenoxy)-~{N}-(4-hydroxyphenyl)acetamide
SMILES	c1cc(c(cc1C(C)(C)C)C(C)(C)C)OCC(=O)Nc2ccc(cc2)O
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1ccc(cc1C(C)(C)C)C(C)(C)C
InChI	1/C22H29NO3/c1-21(2,3)15-7-12-19(18(13-15)22(4,5)6)26-14-20(25)23-16-8-10-17(24)11-9-16/h7-13,24H,14H2,1-6H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H29NO3/c1-21(2,3)15-7-12-19(18(13-15)22(4,5)6)26-14-20(25)23-16-8-10-17(24)11-9-16/h7-13,24H,14H2,1-6H3,(H,23,25)
AuxInfo	1/1/N:14,15,16,17,18,19,1,2,3,5,6,4,7,20,8,10,11,9,12,13,21,22,23,25,24,26/E:(1,2,3)(4,5,6)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s7;s2d3;s5d6;s4d9;;;;;;;;s13;s8s14s15s16;s9s17s18s19;s10s13;d13;s11;s12s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s25;/rC:-.8675,.4975,0;-4.3287,4.2579,0;-3.4612,5.7604,0;-.8675,1.5027,0;-5.1992,4.7605,0;-4.3317,6.263,0;.8675,.4975,0;;.8675,1.5027,0;-3.4641,4.7604,0;-5.2052,5.7656,0;0,2.0104,0;-1.7321,4.7604,0;1,-1,0;0,-2,0;-1,-1,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;0,-1,0;1.735,2.0001,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;-1.3001,.2469,0;-4.328,3.7579,0;-3.0278,6.0098,0;-1.3012,1.7514,0;-5.6315,4.5092,0;-4.3303,6.763,0;1.3001,.2469,0;1,-.5,0;1,-1.5,0;1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-6.5042,6.0156,0;
Duplicates	CHEMBL5198514
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198514.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198514.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198514.sdf