CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197036 (2539889)

Formula C₂₅H₂₇NO₄

MW 405.49

InChIKey UQDOQTWSHIQEDP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 5.3592

PSA 67.79

MR 119.04

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.83683

PM7_Total_Energy_ev -4801.71759

PM7_Electronic_Energy_ev -39591.12165

PM7_Dipole_Debye 5.6612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 442.91

PM7_COSMO_Volue_cubic_ang 504.48

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.4985

PM7_Electronigativity_ev 4.4985

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.377687962636588

OPENEYE_Name 2-(5-benzyloxy-2-~{tert}-butyl-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide

SMILES c1ccc(cc1)COc2ccc(c(c2)OCC(=O)Nc3ccc(cc3)O)C(C)(C)C

Canonical_SMILES O=C(Nc1ccc(cc1)O)COc1cc(ccc1C(C)(C)C)OCc1ccccc1

InChI 1/C25H27NO4/c1-25(2,3)22-14-13-21(29-16-18-7-5-4-6-8-18)15-23(22)30-17-24(28)26-19-9-11-20(27)12-10-19/h4-15,27H,16-17H2,1-3H3,(H,26,28)/f/h26H

InChI_3D 1S/C25H27NO4/c1-25(2,3)22-14-13-21(29-16-18-7-5-4-6-8-18)15-23(22)30-17-24(28)26-19-9-11-20(27)12-10-19/h4-15,27H,16-17H2,1-3H3,(H,26,28)

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,7,8,10,11,9,6,12,23,24,13,15,16,17,14,18,19,25,26,28,27,29,30/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s6;s7d8;s10d11;s9d12;s12d14;;;;;s13;s19;s14s20s21s22;s15s19;d19;s16;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7313,6.0142,0;5.2161,.014,0;3.4811,.0115,0;.8675,5.5104,0;5.2175,-.9912,0;3.4825,-.9937,0;1.7373,4.0091,0;0,2.0104,0;2.6026,5.5129,0;4.3478,.5103,0;4.3508,-1.5001,0;.866,4.5104,0;2.61,4.5078,0;3.4796,2.009,0;3.6105,7.2584,0;4.6181,5.5307,0;4.9781,6.8983,0;0,3.0104,0;3.4782,3.009,0;4.1143,6.3945,0;4.3464,1.5103,0;2.6143,1.5078,0;4.3522,-2.5001,0;0,4.0104,0;3.4767,4.009,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,6.5142,0;5.6483,.2653,0;3.0481,.2615,0;.4341,5.7598,0;5.6516,-1.2393,0;3.0491,-1.243,0;1.7365,3.5091,0;3.1786,7.0065,0;4.0424,7.5103,0;3.3586,7.6903,0;5.05,5.7826,0;4.1862,5.2788,0;4.87,5.0988,0;4.7262,7.3303,0;5.23,6.4664,0;5.41,7.1502,0;.5,3.0104,0;-.5,3.0104,0;3.9782,3.0097,0;2.9782,3.0083,0;4.779,1.7609,0;4.7856,-2.7495,0;

Duplicates CHEMBL5197036

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197036.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197036.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197036.sdf

Formula	C₂₅H₂₇NO₄
MW	405.49
InChIKey	UQDOQTWSHIQEDP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	5.3592
PSA	67.79
MR	119.04
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.83683
PM7_Total_Energy_ev	-4801.71759
PM7_Electronic_Energy_ev	-39591.12165
PM7_Dipole_Debye	5.6612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	442.91
PM7_COSMO_Volue_cubic_ang	504.48
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.4985
PM7_Electronigativity_ev	4.4985
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.377687962636588
OPENEYE_Name	2-(5-benzyloxy-2-~{tert}-butyl-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide
SMILES	c1ccc(cc1)COc2ccc(c(c2)OCC(=O)Nc3ccc(cc3)O)C(C)(C)C
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1cc(ccc1C(C)(C)C)OCc1ccccc1
InChI	1/C25H27NO4/c1-25(2,3)22-14-13-21(29-16-18-7-5-4-6-8-18)15-23(22)30-17-24(28)26-19-9-11-20(27)12-10-19/h4-15,27H,16-17H2,1-3H3,(H,26,28)/f/h26H
InChI_3D	1S/C25H27NO4/c1-25(2,3)22-14-13-21(29-16-18-7-5-4-6-8-18)15-23(22)30-17-24(28)26-19-9-11-20(27)12-10-19/h4-15,27H,16-17H2,1-3H3,(H,26,28)
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,7,8,10,11,9,6,12,23,24,13,15,16,17,14,18,19,25,26,28,27,29,30/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s6;s7d8;s10d11;s9d12;s12d14;;;;;s13;s19;s14s20s21s22;s15s19;d19;s16;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7313,6.0142,0;5.2161,.014,0;3.4811,.0115,0;.8675,5.5104,0;5.2175,-.9912,0;3.4825,-.9937,0;1.7373,4.0091,0;0,2.0104,0;2.6026,5.5129,0;4.3478,.5103,0;4.3508,-1.5001,0;.866,4.5104,0;2.61,4.5078,0;3.4796,2.009,0;3.6105,7.2584,0;4.6181,5.5307,0;4.9781,6.8983,0;0,3.0104,0;3.4782,3.009,0;4.1143,6.3945,0;4.3464,1.5103,0;2.6143,1.5078,0;4.3522,-2.5001,0;0,4.0104,0;3.4767,4.009,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,6.5142,0;5.6483,.2653,0;3.0481,.2615,0;.4341,5.7598,0;5.6516,-1.2393,0;3.0491,-1.243,0;1.7365,3.5091,0;3.1786,7.0065,0;4.0424,7.5103,0;3.3586,7.6903,0;5.05,5.7826,0;4.1862,5.2788,0;4.87,5.0988,0;4.7262,7.3303,0;5.23,6.4664,0;5.41,7.1502,0;.5,3.0104,0;-.5,3.0104,0;3.9782,3.0097,0;2.9782,3.0083,0;4.779,1.7609,0;4.7856,-2.7495,0;
Duplicates	CHEMBL5197036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197036.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197036.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197036.sdf