CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110527 (11385)

Formula C₂₁H₃₀N₂O₄

MW 374.48

InChIKey DOECLBQWTWHNID-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 14

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 2.59

logP 3.4447

PSA 95.5

MR 105.165

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.65295

PM7_Total_Energy_ev -4537.33066

PM7_Electronic_Energy_ev -40273.74573

PM7_Dipole_Debye 4.53737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev -0.065

PM7_COSMO_Area_square_ang 386.86

PM7_COSMO_Volue_cubic_ang 505.88

PM7_Electron_Affinity_ev 0.065

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 9.468

PM7_Global_Hardness_ev 4.734

PM7_Global_Softness_ev 0.21123785382340515

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -1.1835

PM7_Electrophilicity_ev 2.432446239966202

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

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

Canonical_SMILES ONC(=O)[C@H]([C@H](C(=O)N[C@H](C(=O)C)Cc1ccccc1)CC(C)C)CC=C

InChI 1/C21H30N2O4/c1-5-9-17(21(26)23-27)18(12-14(2)3)20(25)22-19(15(4)24)13-16-10-7-6-8-11-16/h5-8,10-11,14,17-19,27H,1,9,12-13H2,2-4H3,(H,22,25)(H,23,26)/f/h22-23H

InChI_3D 1S/C21H30N2O4/c1-5-9-17(21(26)23-27)18(12-14(2)3)20(25)22-19(15(4)24)13-16-10-7-6-8-11-16/h5-8,10-11,14,17-19,27H,1,9,12-13H2,2-4H3,(H,22,25)(H,23,26)/t17-,18+,19-/m0/s1

AuxInfo 1/1/N:7,13,14,12,8,1,2,3,16,4,5,17,15,21,9,6,20,19,18,10,11,22,23,24,25,26,27/E:(2,3)(7,8)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s9;;;s6;s8;;s9s15;s10s17;s11s16s19;s13s14s17;s10s18;s11;d9;d10;d11;s23;s1;s2;s3;s4;s5;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.366,8.3764,0;2.5,7.8764,0;-1,4.0104,0;1.5,4.8764,0;3.5,5.8764,0;-1.5,3.1444,0;3.5,2.8764,0;2.5,1.8764,0;0,3.0104,0;2.5,6.8764,0;2.5,3.8764,0;0,4.0104,0;2.5,4.8764,0;2.5,5.8764,0;2.5,2.8764,0;1,4.0104,0;4,5.0104,0;-1.5,4.8764,0;1,5.7425,0;4,6.7425,0;5,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.799,8.1264,0;3.366,8.8764,0;2.067,8.1264,0;-1.933,3.3944,0;-1.067,2.8944,0;-1.75,2.7114,0;3.5,3.3764,0;3.5,2.3764,0;4,2.8764,0;2,1.8764,0;3,1.8764,0;2.5,1.3764,0;-.5,3.0104,0;.5,3.0104,0;2,6.8764,0;3,6.8764,0;2,3.8764,0;3,3.8764,0;0,4.5104,0;3,4.8764,0;2,5.8764,0;2,2.8764,0;1.25,3.5774,0;3.75,4.5774,0;5.25,4.5774,0;

Duplicates CHEMBL110527

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110527.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110527.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110527.sdf

Formula	C₂₁H₃₀N₂O₄
MW	374.48
InChIKey	DOECLBQWTWHNID-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	14
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	2.59
logP	3.4447
PSA	95.5
MR	105.165
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.65295
PM7_Total_Energy_ev	-4537.33066
PM7_Electronic_Energy_ev	-40273.74573
PM7_Dipole_Debye	4.53737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	-0.065
PM7_COSMO_Area_square_ang	386.86
PM7_COSMO_Volue_cubic_ang	505.88
PM7_Electron_Affinity_ev	0.065
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	9.468
PM7_Global_Hardness_ev	4.734
PM7_Global_Softness_ev	0.21123785382340515
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-1.1835
PM7_Electrophilicity_ev	2.432446239966202
OPENEYE_Name	(2~{R},3~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-propyl]-3-(hydroxycarbamoyl)-2-isobutyl-hex-5-enamide
SMILES	c1ccc(cc1)CC(C(=O)C)NC(=O)C(CC(C)C)C(C(=O)NO)CC=C
Canonical_SMILES	ONC(=O)[C@H]([C@H](C(=O)N[C@H](C(=O)C)Cc1ccccc1)CC(C)C)CC=C
InChI	1/C21H30N2O4/c1-5-9-17(21(26)23-27)18(12-14(2)3)20(25)22-19(15(4)24)13-16-10-7-6-8-11-16/h5-8,10-11,14,17-19,27H,1,9,12-13H2,2-4H3,(H,22,25)(H,23,26)/f/h22-23H
InChI_3D	1S/C21H30N2O4/c1-5-9-17(21(26)23-27)18(12-14(2)3)20(25)22-19(15(4)24)13-16-10-7-6-8-11-16/h5-8,10-11,14,17-19,27H,1,9,12-13H2,2-4H3,(H,22,25)(H,23,26)/t17-,18+,19-/m0/s1
AuxInfo	1/1/N:7,13,14,12,8,1,2,3,16,4,5,17,15,21,9,6,20,19,18,10,11,22,23,24,25,26,27/E:(2,3)(7,8)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s9;;;s6;s8;;s9s15;s10s17;s11s16s19;s13s14s17;s10s18;s11;d9;d10;d11;s23;s1;s2;s3;s4;s5;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.366,8.3764,0;2.5,7.8764,0;-1,4.0104,0;1.5,4.8764,0;3.5,5.8764,0;-1.5,3.1444,0;3.5,2.8764,0;2.5,1.8764,0;0,3.0104,0;2.5,6.8764,0;2.5,3.8764,0;0,4.0104,0;2.5,4.8764,0;2.5,5.8764,0;2.5,2.8764,0;1,4.0104,0;4,5.0104,0;-1.5,4.8764,0;1,5.7425,0;4,6.7425,0;5,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.799,8.1264,0;3.366,8.8764,0;2.067,8.1264,0;-1.933,3.3944,0;-1.067,2.8944,0;-1.75,2.7114,0;3.5,3.3764,0;3.5,2.3764,0;4,2.8764,0;2,1.8764,0;3,1.8764,0;2.5,1.3764,0;-.5,3.0104,0;.5,3.0104,0;2,6.8764,0;3,6.8764,0;2,3.8764,0;3,3.8764,0;0,4.5104,0;3,4.8764,0;2,5.8764,0;2,2.8764,0;1.25,3.5774,0;3.75,4.5774,0;5.25,4.5774,0;
Duplicates	CHEMBL110527
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110527.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110527.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110527.sdf