CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111104 (12055)

Formula C₂₆H₃₂N₂O₄

MW 436.55

InChIKey AALOSJKQIIRSAO-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.7386

PSA 95.5

MR 125.066

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.49374

PM7_Total_Energy_ev -5177.82536

PM7_Electronic_Energy_ev -49464.47034

PM7_Dipole_Debye 4.99452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 437.23

PM7_COSMO_Volue_cubic_ang 580

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev -5.1925

PM7_Electronigativity_ev 5.1925

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 3.1340295536440776

OPENEYE_Name (2~{R},3~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-2-phenyl-ethyl]-3-(hydroxycarbamoyl)-2-isobutyl-hex-5-enamide

SMILES c1ccc(cc1)C(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)C(C(=O)NO)CC=C

Canonical_SMILES C=CC[C@@H]([C@H](C(=O)N[C@H](C(=O)c1ccccc1)Cc1ccccc1)CC(C)C)C(=O)NO

InChI 1/C26H32N2O4/c1-4-11-21(26(31)28-32)22(16-18(2)3)25(30)27-23(17-19-12-7-5-8-13-19)24(29)20-14-9-6-10-15-20/h4-10,12-15,18,21-23,32H,1,11,16-17H2,2-3H3,(H,27,30)(H,28,31)/f/h27-28H

InChI_3D 1S/C26H32N2O4/c1-4-11-21(26(31)28-32)22(16-18(2)3)25(30)27-23(17-19-12-7-5-8-13-19)24(29)20-14-9-6-10-15-20/h4-10,12-15,18,21-23,32H,1,11,16-17H2,2-3H3,(H,27,30)(H,28,31)/t21-,22+,23-/m0/s1

AuxInfo 1/1/N:13,18,19,14,2,1,5,6,3,4,21,9,10,7,8,22,20,26,12,11,25,24,23,15,16,17,27,28,29,30,31,32/E:(2,3)(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s11;;;;;s12;s14;;s15s20;s16s22;s17s21s24;s18s19s22;s16s23;s17;d15;d16;d17;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s32;/rC:;-4.9887,5.8906,0;-.8675,.4975,0;.8675,.4975,0;-4.9916,4.8906,0;-4.1241,6.3931,0;-.8675,1.5027,0;.8675,1.5027,0;-4.121,4.388,0;-3.2535,5.8905,0;0,2.0104,0;-3.2476,4.8854,0;-1.4641,7.7425,0;-1.4641,6.7425,0;0,3.0104,0;.634,4.3764,0;.7679,6.6085,0;2.366,3.3764,0;3.7321,3.7425,0;-1.7321,4.0104,0;-.5981,6.2425,0;2,4.7425,0;-.866,3.5104,0;1.134,5.2425,0;.2679,5.7425,0;2.866,4.2425,0;-.366,4.3764,0;1.7679,6.6085,0;.866,3.5104,0;1.134,3.5104,0;.2679,7.4745,0;2.2679,7.4745,0;0,-.5,0;-5.4217,6.1406,0;-1.3001,.2469,0;1.3001,.2469,0;-5.4249,4.6412,0;-4.1248,6.8931,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1225,3.888,0;-2.8213,6.1418,0;-1.8971,7.9925,0;-1.0311,7.9925,0;-1.8971,6.4925,0;1.933,3.6264,0;2.799,3.1264,0;2.116,2.9434,0;3.9821,4.1755,0;3.4821,3.3094,0;4.1651,3.4925,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.3481,6.6755,0;-.8481,5.8094,0;1.75,4.3094,0;2.25,5.1755,0;-1.116,3.0774,0;1.384,5.6755,0;.0179,5.3094,0;3.116,4.6755,0;-.616,4.8094,0;2.0179,6.1755,0;2.7679,7.4745,0;

Duplicates CHEMBL111104

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111104.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111104.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111104.sdf

Formula	C₂₆H₃₂N₂O₄
MW	436.55
InChIKey	AALOSJKQIIRSAO-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.7386
PSA	95.5
MR	125.066
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.49374
PM7_Total_Energy_ev	-5177.82536
PM7_Electronic_Energy_ev	-49464.47034
PM7_Dipole_Debye	4.99452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	437.23
PM7_COSMO_Volue_cubic_ang	580
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	-5.1925
PM7_Electronigativity_ev	5.1925
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	3.1340295536440776
OPENEYE_Name	(2~{R},3~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-2-phenyl-ethyl]-3-(hydroxycarbamoyl)-2-isobutyl-hex-5-enamide
SMILES	c1ccc(cc1)C(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)C(C(=O)NO)CC=C
Canonical_SMILES	C=CC[C@@H]([C@H](C(=O)N[C@H](C(=O)c1ccccc1)Cc1ccccc1)CC(C)C)C(=O)NO
InChI	1/C26H32N2O4/c1-4-11-21(26(31)28-32)22(16-18(2)3)25(30)27-23(17-19-12-7-5-8-13-19)24(29)20-14-9-6-10-15-20/h4-10,12-15,18,21-23,32H,1,11,16-17H2,2-3H3,(H,27,30)(H,28,31)/f/h27-28H
InChI_3D	1S/C26H32N2O4/c1-4-11-21(26(31)28-32)22(16-18(2)3)25(30)27-23(17-19-12-7-5-8-13-19)24(29)20-14-9-6-10-15-20/h4-10,12-15,18,21-23,32H,1,11,16-17H2,2-3H3,(H,27,30)(H,28,31)/t21-,22+,23-/m0/s1
AuxInfo	1/1/N:13,18,19,14,2,1,5,6,3,4,21,9,10,7,8,22,20,26,12,11,25,24,23,15,16,17,27,28,29,30,31,32/E:(2,3)(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s11;;;;;s12;s14;;s15s20;s16s22;s17s21s24;s18s19s22;s16s23;s17;d15;d16;d17;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s32;/rC:;-4.9887,5.8906,0;-.8675,.4975,0;.8675,.4975,0;-4.9916,4.8906,0;-4.1241,6.3931,0;-.8675,1.5027,0;.8675,1.5027,0;-4.121,4.388,0;-3.2535,5.8905,0;0,2.0104,0;-3.2476,4.8854,0;-1.4641,7.7425,0;-1.4641,6.7425,0;0,3.0104,0;.634,4.3764,0;.7679,6.6085,0;2.366,3.3764,0;3.7321,3.7425,0;-1.7321,4.0104,0;-.5981,6.2425,0;2,4.7425,0;-.866,3.5104,0;1.134,5.2425,0;.2679,5.7425,0;2.866,4.2425,0;-.366,4.3764,0;1.7679,6.6085,0;.866,3.5104,0;1.134,3.5104,0;.2679,7.4745,0;2.2679,7.4745,0;0,-.5,0;-5.4217,6.1406,0;-1.3001,.2469,0;1.3001,.2469,0;-5.4249,4.6412,0;-4.1248,6.8931,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1225,3.888,0;-2.8213,6.1418,0;-1.8971,7.9925,0;-1.0311,7.9925,0;-1.8971,6.4925,0;1.933,3.6264,0;2.799,3.1264,0;2.116,2.9434,0;3.9821,4.1755,0;3.4821,3.3094,0;4.1651,3.4925,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.3481,6.6755,0;-.8481,5.8094,0;1.75,4.3094,0;2.25,5.1755,0;-1.116,3.0774,0;1.384,5.6755,0;.0179,5.3094,0;3.116,4.6755,0;-.616,4.8094,0;2.0179,6.1755,0;2.7679,7.4745,0;
Duplicates	CHEMBL111104
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111104.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111104.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111104.sdf