CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102874 (2986)

Formula C₂₂H₃₂N₂O₅

MW 404.51

InChIKey QJHNVTSKEGJEPX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.6129

PSA 88.1

MR 112.551

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.73278

PM7_Total_Energy_ev -4981.72358

PM7_Electronic_Energy_ev -44961.10497

PM7_Dipole_Debye 5.35914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 396.3

PM7_COSMO_Volue_cubic_ang 546.91

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.899

PM7_Global_Hardness_ev 4.4495

PM7_Global_Softness_ev 0.2247443532981234

PM7_Chemical_Potential_ev -4.5485

PM7_Electronigativity_ev 4.5485

PM7_Back_Donation_Energy_ev -1.112375

PM7_Electrophilicity_ev 2.3248513597033376

OPENEYE_Name ethyl 2-[[3-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]phenyl]methylcarbamoyl-hydroxy-amino]acetate

SMILES c1cc(cc(c1)OCC=C(C)CCC=C(C)C)CNC(=O)N(CC(=O)OCC)O

Canonical_SMILES CCOC(=O)CN(C(=O)NCc1cccc(c1)OC/C=C(/CCC=C(C)C)C)O

InChI 1/C22H32N2O5/c1-5-28-21(25)16-24(27)22(26)23-15-19-10-7-11-20(14-19)29-13-12-18(4)9-6-8-17(2)3/h7-8,10-12,14,27H,5-6,9,13,15-16H2,1-4H3,(H,23,26)/f/h23H

InChI_3D 1S/C22H32N2O5/c1-5-28-21(25)16-24(27)22(26)23-15-19-10-7-11-20(14-19)29-13-12-18(4)9-6-8-17(2)3/h7-8,10-12,14,27H,5-6,9,13,15-16H2,1-4H3,(H,23,26)/b18-12+

AuxInfo 1/1/N:16,13,14,15,22,18,1,7,20,2,3,8,19,4,17,21,9,10,5,6,11,12,23,24,25,26,27,29,28/E:(2,3)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;w8;;;s9;s9;s10;;s5;s7;s8;s10s18;s11;s16;s12s17;s12s21;d11;d12;s24;s6s19;s11s22;s1;s2;s3;s4;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,7.2604,0;-1.7321,4.7604,0;.866,8.2604,0;-1.7321,5.7604,0;4.3272,-2.5075,0;3.4648,-.0063,0;0,8.7604,0;1.732,8.7604,0;-2.5981,6.2604,0;5.1896,-5.0088,0;1.7328,-.0038,0;0,6.7604,0;-.866,4.2604,0;-.866,6.2604,0;4.3287,-1.5075,0;5.1911,-4.0088,0;2.5981,-.505,0;4.3301,-.5075,0;3.4605,-3.0063,0;3.4663,.9937,0;5.1969,-.0088,0;0,3.7604,0;5.1925,-3.0088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,7.0104,0;-2.1651,4.5104,0;-.25,8.3274,0;.25,9.1934,0;-.433,9.0104,0;1.482,9.1934,0;1.982,8.3274,0;2.1651,9.0104,0;-2.8481,5.8274,0;-2.3481,6.6934,0;-3.0311,6.5104,0;5.6896,-5.0095,0;4.6896,-5.008,0;5.1889,-5.5088,0;1.4822,-.4364,0;1.9834,.4289,0;.25,6.3274,0;-.25,7.1934,0;-.616,4.6934,0;-1.116,3.8274,0;-1.116,6.6934,0;-.616,5.8274,0;4.8287,-1.5082,0;3.8287,-1.5068,0;4.6911,-4.0081,0;5.6911,-4.0095,0;2.5974,-1.005,0;5.6295,-.2594,0;

Duplicates CHEMBL102874

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102874.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102874.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102874.sdf

Formula	C₂₂H₃₂N₂O₅
MW	404.51
InChIKey	QJHNVTSKEGJEPX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.6129
PSA	88.1
MR	112.551
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.73278
PM7_Total_Energy_ev	-4981.72358
PM7_Electronic_Energy_ev	-44961.10497
PM7_Dipole_Debye	5.35914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	396.3
PM7_COSMO_Volue_cubic_ang	546.91
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.899
PM7_Global_Hardness_ev	4.4495
PM7_Global_Softness_ev	0.2247443532981234
PM7_Chemical_Potential_ev	-4.5485
PM7_Electronigativity_ev	4.5485
PM7_Back_Donation_Energy_ev	-1.112375
PM7_Electrophilicity_ev	2.3248513597033376
OPENEYE_Name	ethyl 2-[[3-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]phenyl]methylcarbamoyl-hydroxy-amino]acetate
SMILES	c1cc(cc(c1)OCC=C(C)CCC=C(C)C)CNC(=O)N(CC(=O)OCC)O
Canonical_SMILES	CCOC(=O)CN(C(=O)NCc1cccc(c1)OC/C=C(/CCC=C(C)C)C)O
InChI	1/C22H32N2O5/c1-5-28-21(25)16-24(27)22(26)23-15-19-10-7-11-20(14-19)29-13-12-18(4)9-6-8-17(2)3/h7-8,10-12,14,27H,5-6,9,13,15-16H2,1-4H3,(H,23,26)/f/h23H
InChI_3D	1S/C22H32N2O5/c1-5-28-21(25)16-24(27)22(26)23-15-19-10-7-11-20(14-19)29-13-12-18(4)9-6-8-17(2)3/h7-8,10-12,14,27H,5-6,9,13,15-16H2,1-4H3,(H,23,26)/b18-12+
AuxInfo	1/1/N:16,13,14,15,22,18,1,7,20,2,3,8,19,4,17,21,9,10,5,6,11,12,23,24,25,26,27,29,28/E:(2,3)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;w8;;;s9;s9;s10;;s5;s7;s8;s10s18;s11;s16;s12s17;s12s21;d11;d12;s24;s6s19;s11s22;s1;s2;s3;s4;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,7.2604,0;-1.7321,4.7604,0;.866,8.2604,0;-1.7321,5.7604,0;4.3272,-2.5075,0;3.4648,-.0063,0;0,8.7604,0;1.732,8.7604,0;-2.5981,6.2604,0;5.1896,-5.0088,0;1.7328,-.0038,0;0,6.7604,0;-.866,4.2604,0;-.866,6.2604,0;4.3287,-1.5075,0;5.1911,-4.0088,0;2.5981,-.505,0;4.3301,-.5075,0;3.4605,-3.0063,0;3.4663,.9937,0;5.1969,-.0088,0;0,3.7604,0;5.1925,-3.0088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,7.0104,0;-2.1651,4.5104,0;-.25,8.3274,0;.25,9.1934,0;-.433,9.0104,0;1.482,9.1934,0;1.982,8.3274,0;2.1651,9.0104,0;-2.8481,5.8274,0;-2.3481,6.6934,0;-3.0311,6.5104,0;5.6896,-5.0095,0;4.6896,-5.008,0;5.1889,-5.5088,0;1.4822,-.4364,0;1.9834,.4289,0;.25,6.3274,0;-.25,7.1934,0;-.616,4.6934,0;-1.116,3.8274,0;-1.116,6.6934,0;-.616,5.8274,0;4.8287,-1.5082,0;3.8287,-1.5068,0;4.6911,-4.0081,0;5.6911,-4.0095,0;2.5974,-1.005,0;5.6295,-.2594,0;
Duplicates	CHEMBL102874
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102874.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102874.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102874.sdf