CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190366_p0 (2532574)

Formula C₂₆H₃₀N₂O₅

MW 450.53

InChIKey LWQATSKCHMZOHO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 5.0251

PSA 89.05

MR 126.727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.73443

PM7_Total_Energy_ev -5444.92358

PM7_Electronic_Energy_ev -46145.22012

PM7_Dipole_Debye 5.04883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 491.91

PM7_COSMO_Volue_cubic_ang 557.71

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 2.323341270298284

OPENEYE_Name 3-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]propanehydroxamic acid

SMILES c1ccc(cc1)c2cccc(c2C)COc3cc(c(c(c3)OC)CNCCC(=O)NO)OC

Canonical_SMILES ONC(=O)CCNCc1c(OC)cc(cc1OC)OCc1cccc(c1C)c1ccccc1

InChI 1/C26H30N2O5/c1-18-20(10-7-11-22(18)19-8-5-4-6-9-19)17-33-21-14-24(31-2)23(25(15-21)32-3)16-27-13-12-26(29)28-30/h4-11,14-15,27,30H,12-13,16-17H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H30N2O5/c1-18-20(10-7-11-22(18)19-8-5-4-6-9-19)17-33-21-14-24(31-2)23(25(15-21)32-3)16-27-13-12-26(29)28-30/h4-11,14-15,27,30H,12-13,16-17H2,1-3H3,(H,28,29)

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,6,8,7,25,26,9,10,23,24,14,11,13,16,12,15,17,18,19,28,27,29,30,31,32,33/E:(2,3)(5,6)(8,9)(14,15)(24,25)(31,32)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7s11;d8;d12s13;;d9s10;s9d15;d10s15;;s14;;;s15;s13;s19;s25;s19;s23s26;d19;s27;s17s21;s18s22;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.0089,5.7655,0;3.4655,4.7808,0;4.3264,6.2873,0;0,2.0104,0;0,3.7604,0;.8631,5.2655,0;.872,4.2604,0;5.2006,4.7886,0;3.4581,5.7808,0;4.3323,4.2822,0;5.2021,5.7938,0;10.1801,4.9211,0;1.7395,3.763,0;5.2028,2.7848,0;6.0614,7.2976,0;6.7175,3.9159,0;1.7261,5.7706,0;9.3148,4.4198,0;8.4495,3.9185,0;10.1786,5.9211,0;7.5842,3.4172,0;11.0468,4.4224,0;11.0438,6.4224,0;4.3353,3.2822,0;6.0659,6.2976,0;2.5892,6.2757,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-.0111,6.2655,0;3.0336,4.5289,0;4.3227,6.7873,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;5.4515,3.2185,0;4.9541,2.351,0;5.6366,2.5361,0;5.5614,7.2954,0;6.5614,7.2998,0;6.0592,7.7976,0;6.9668,4.3493,0;6.4681,3.4825,0;1.4736,6.2021,0;1.9787,5.3391,0;9.5654,3.9872,0;9.0641,4.8524,0;8.7002,3.4859,0;8.1989,4.3511,0;9.7452,6.1704,0;7.585,2.9172,0;11.0431,6.9224,0;

Duplicates CHEMBL5190366_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190366_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190366_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190366_p0.sdf

Formula	C₂₆H₃₀N₂O₅
MW	450.53
InChIKey	LWQATSKCHMZOHO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	5.0251
PSA	89.05
MR	126.727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.73443
PM7_Total_Energy_ev	-5444.92358
PM7_Electronic_Energy_ev	-46145.22012
PM7_Dipole_Debye	5.04883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	491.91
PM7_COSMO_Volue_cubic_ang	557.71
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	2.323341270298284
OPENEYE_Name	3-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]propanehydroxamic acid
SMILES	c1ccc(cc1)c2cccc(c2C)COc3cc(c(c(c3)OC)CNCCC(=O)NO)OC
Canonical_SMILES	ONC(=O)CCNCc1c(OC)cc(cc1OC)OCc1cccc(c1C)c1ccccc1
InChI	1/C26H30N2O5/c1-18-20(10-7-11-22(18)19-8-5-4-6-9-19)17-33-21-14-24(31-2)23(25(15-21)32-3)16-27-13-12-26(29)28-30/h4-11,14-15,27,30H,12-13,16-17H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H30N2O5/c1-18-20(10-7-11-22(18)19-8-5-4-6-9-19)17-33-21-14-24(31-2)23(25(15-21)32-3)16-27-13-12-26(29)28-30/h4-11,14-15,27,30H,12-13,16-17H2,1-3H3,(H,28,29)
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,6,8,7,25,26,9,10,23,24,14,11,13,16,12,15,17,18,19,28,27,29,30,31,32,33/E:(2,3)(5,6)(8,9)(14,15)(24,25)(31,32)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7s11;d8;d12s13;;d9s10;s9d15;d10s15;;s14;;;s15;s13;s19;s25;s19;s23s26;d19;s27;s17s21;s18s22;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.0089,5.7655,0;3.4655,4.7808,0;4.3264,6.2873,0;0,2.0104,0;0,3.7604,0;.8631,5.2655,0;.872,4.2604,0;5.2006,4.7886,0;3.4581,5.7808,0;4.3323,4.2822,0;5.2021,5.7938,0;10.1801,4.9211,0;1.7395,3.763,0;5.2028,2.7848,0;6.0614,7.2976,0;6.7175,3.9159,0;1.7261,5.7706,0;9.3148,4.4198,0;8.4495,3.9185,0;10.1786,5.9211,0;7.5842,3.4172,0;11.0468,4.4224,0;11.0438,6.4224,0;4.3353,3.2822,0;6.0659,6.2976,0;2.5892,6.2757,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-.0111,6.2655,0;3.0336,4.5289,0;4.3227,6.7873,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;5.4515,3.2185,0;4.9541,2.351,0;5.6366,2.5361,0;5.5614,7.2954,0;6.5614,7.2998,0;6.0592,7.7976,0;6.9668,4.3493,0;6.4681,3.4825,0;1.4736,6.2021,0;1.9787,5.3391,0;9.5654,3.9872,0;9.0641,4.8524,0;8.7002,3.4859,0;8.1989,4.3511,0;9.7452,6.1704,0;7.585,2.9172,0;11.0431,6.9224,0;
Duplicates	CHEMBL5190366_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190366_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190366_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190366_p0.sdf