CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102521_m2 (2667)

Formula C₂₂H₃₁N₂O₅

MW 403.5

InChIKey NOJVBPONEXVKGV-OQDAEBHZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.913

PSA 99.1

MR 113.076

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.00975

PM7_Total_Energy_ev -4970.60234

PM7_Electronic_Energy_ev -45557.77156

PM7_Dipole_Debye 15.29567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.391

PM7_LUMO_Energy_ev 2.172

PM7_COSMO_Area_square_ang 384.91

PM7_COSMO_Volue_cubic_ang 530.16

PM7_Electron_Affinity_ev -2.172

PM7_Ionization_Energy_ev 5.391

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -1.6095

PM7_Electronigativity_ev 1.6095

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 0.34252151923839746

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

SMILES c1cc(cc(c1)OCC=C(C)CCC=C(C)C)CNC(=O)N(C(C(=O)[O-])(C)C)O

Canonical_SMILES C/C(=CCOc1cccc(c1)CNC(=O)N(C(C(=O)O)(C)C)O)/CCC=C(C)C

InChI 1/C22H32N2O5/c1-16(2)8-6-9-17(3)12-13-29-19-11-7-10-18(14-19)15-23-21(27)24(28)22(4,5)20(25)26/h7-8,10-12,14,28H,6,9,13,15H2,1-5H3,(H,23,27)(H,25,26)/p-1/fC22H31N2O5/h23H/q-1

InChI_3D 1S/C22H32N2O5/c1-16(2)8-6-9-17(3)12-13-29-19-11-7-10-18(14-19)15-23-21(27)24(28)22(4,5)20(25)26/h7-8,10-12,14,28H,6,9,13,15H2,1-5H3,(H,23,27)(H,25,26)/b17-12+

AuxInfo 1/1/N:13,14,15,16,17,19,1,7,21,2,3,8,20,4,18,9,10,5,6,11,12,22,23,24,25,26,27,28,29/E:(1,2)(4,5)(25,26)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;w8;;;s9;s9;s10;;;s5;s7;s8;s10s19;s11s16s17;s12s18;s12s22;s11;d11;d12;s24;s6s20;s1;s2;s3;s4;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s28;/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;3.459,-4.0063,0;2.5966,-1.505,0;0,8.7604,0;1.732,8.7604,0;-2.5981,6.2604,0;4.4605,-3.0077,0;2.4605,-3.0048,0;1.7328,-.0038,0;0,6.7604,0;-.866,4.2604,0;-.866,6.2604,0;3.4605,-3.0063,0;2.5981,-.505,0;3.4619,-2.0063,0;2.5923,-4.505,0;4.3243,-4.5075,0;1.7299,-2.0038,0;4.3287,-1.5075,0;0,3.7604,0;-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;4.4598,-3.5077,0;4.4612,-2.5077,0;4.9605,-3.0084,0;2.4612,-2.5048,0;2.4598,-3.5048,0;1.9605,-3.0041,0;1.9834,.4289,0;1.4822,-.4364,0;.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;3.0315,-.2556,0;4.3294,-1.0075,0;

Duplicates CHEMBL102521_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102521_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102521_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102521_m2.sdf

Formula	C₂₂H₃₁N₂O₅
MW	403.5
InChIKey	NOJVBPONEXVKGV-OQDAEBHZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.913
PSA	99.1
MR	113.076
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.00975
PM7_Total_Energy_ev	-4970.60234
PM7_Electronic_Energy_ev	-45557.77156
PM7_Dipole_Debye	15.29567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.391
PM7_LUMO_Energy_ev	2.172
PM7_COSMO_Area_square_ang	384.91
PM7_COSMO_Volue_cubic_ang	530.16
PM7_Electron_Affinity_ev	-2.172
PM7_Ionization_Energy_ev	5.391
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-1.6095
PM7_Electronigativity_ev	1.6095
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	0.34252151923839746
OPENEYE_Name	2-[[3-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]phenyl]methylcarbamoyl-hydroxy-amino]-2-methyl-propanoate
SMILES	c1cc(cc(c1)OCC=C(C)CCC=C(C)C)CNC(=O)N(C(C(=O)[O-])(C)C)O
Canonical_SMILES	C/C(=CCOc1cccc(c1)CNC(=O)N(C(C(=O)O)(C)C)O)/CCC=C(C)C
InChI	1/C22H32N2O5/c1-16(2)8-6-9-17(3)12-13-29-19-11-7-10-18(14-19)15-23-21(27)24(28)22(4,5)20(25)26/h7-8,10-12,14,28H,6,9,13,15H2,1-5H3,(H,23,27)(H,25,26)/p-1/fC22H31N2O5/h23H/q-1
InChI_3D	1S/C22H32N2O5/c1-16(2)8-6-9-17(3)12-13-29-19-11-7-10-18(14-19)15-23-21(27)24(28)22(4,5)20(25)26/h7-8,10-12,14,28H,6,9,13,15H2,1-5H3,(H,23,27)(H,25,26)/b17-12+
AuxInfo	1/1/N:13,14,15,16,17,19,1,7,21,2,3,8,20,4,18,9,10,5,6,11,12,22,23,24,25,26,27,28,29/E:(1,2)(4,5)(25,26)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;w8;;;s9;s9;s10;;;s5;s7;s8;s10s19;s11s16s17;s12s18;s12s22;s11;d11;d12;s24;s6s20;s1;s2;s3;s4;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s28;/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;3.459,-4.0063,0;2.5966,-1.505,0;0,8.7604,0;1.732,8.7604,0;-2.5981,6.2604,0;4.4605,-3.0077,0;2.4605,-3.0048,0;1.7328,-.0038,0;0,6.7604,0;-.866,4.2604,0;-.866,6.2604,0;3.4605,-3.0063,0;2.5981,-.505,0;3.4619,-2.0063,0;2.5923,-4.505,0;4.3243,-4.5075,0;1.7299,-2.0038,0;4.3287,-1.5075,0;0,3.7604,0;-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;4.4598,-3.5077,0;4.4612,-2.5077,0;4.9605,-3.0084,0;2.4612,-2.5048,0;2.4598,-3.5048,0;1.9605,-3.0041,0;1.9834,.4289,0;1.4822,-.4364,0;.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;3.0315,-.2556,0;4.3294,-1.0075,0;
Duplicates	CHEMBL102521_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102521_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102521_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102521_m2.sdf