CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108050_s0_p7 (8610)

Formula C₂₂H₃₄N₂O₄

MW 390.52

InChIKey XELUFZLQXWRCLB-KXDWZKCJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 1.925

PSA 64.64

MR 116.133

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.72479

PM7_Total_Energy_ev -4699.98221

PM7_Electronic_Energy_ev -44226.61049

PM7_Dipole_Debye 11.29822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.093

PM7_LUMO_Energy_ev -5.767

PM7_COSMO_Area_square_ang 390

PM7_COSMO_Volue_cubic_ang 500.31

PM7_Electron_Affinity_ev 5.767

PM7_Ionization_Energy_ev 15.093

PM7_Energy_Gap_ev 9.326

PM7_Global_Hardness_ev 4.663

PM7_Global_Softness_ev 0.2144542140253056

PM7_Chemical_Potential_ev -10.43

PM7_Electronigativity_ev 10.43

PM7_Back_Donation_Energy_ev -1.16575

PM7_Electrophilicity_ev 11.664690113660733

OPENEYE_Name [(3~{R})-quinuclidin-1-ium-3-yl] (2~{R})-3-[(3~{R},5~{R})-3,5-dimethylmorpholin-4-ium-4-yl]-2-hydroxy-2-phenyl-propanoate

SMILES c1ccc(cc1)C(C(=O)OC2C[NH+]3CCC2CC3)(C[NH+]4C(COCC4C)C)O

Canonical_SMILES O=C([C@@](c1ccccc1)(C[N@@H+]1[C@H](C)COC[C@H]1C)O)O[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C22H32N2O4/c1-16-13-27-14-17(2)24(16)15-22(26,19-6-4-3-5-7-19)21(25)28-20-12-23-10-8-18(20)9-11-23/h3-7,16-18,20,26H,8-15H2,1-2H3/p+2/fC22H34N2O4/h23-24H/q+2

InChI_3D 1S/C22H32N2O4/c1-16-13-27-14-17(2)24(16)15-22(26,19-6-4-3-5-7-19)21(25)28-20-12-23-10-8-18(20)9-11-23/h3-7,16-18,20,26H,8-15H2,1-2H3/p+2/t16-,17-,20+,22+/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,8,9,10,11,12,13,14,21,17,18,15,6,16,7,22,23,24,25,27,26,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;;;s8s9;s12s15;s13;s14;s17;s18;;s6s7s21;s10s11s12;s17s18s21;d7;s13s14;s22;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s23;s24;/rC:3.7203,-4.0898,0;2.7799,-3.7496,0;4.4889,-3.4499,0;2.6063,-2.7595,0;4.3153,-2.4598,0;3.3731,-2.1096,0;2.0859,-.5586,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;7.4112,.6794,0;6.0843,1.7972,0;-.7521,-.6591,0;.4589,.0354,0;6.7636,-.0894,0;5.4366,1.0284,0;8.2766,-.9688,0;4.3131,2.3701,0;4.0559,-.2132,0;3.0709,-.3859,0;-.7521,2.1473,0;5.7796,.089,0;1.743,-1.4979,0;7.0748,1.6266,0;2.8982,.5991,0;1.4439,.2081,0;3.8067,-4.5823,0;2.3971,-4.0711,0;4.9583,-3.6221,0;2.1361,-2.5894,0;4.6995,-2.1399,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;7.7311,.2951,0;7.8457,.9269,0;6.2543,2.2674,0;5.6512,2.0472,0;-.7521,-1.1591,0;.629,-.4348,0;6.5907,-.5586,0;5.0036,.7784,0;8.0253,-1.401,0;8.5278,-.5365,0;8.7089,-1.22,0;4.6964,2.6911,0;3.9297,2.0491,0;3.992,2.7534,0;4.1422,-.7057,0;3.9695,.2793,0;2.4285,.7706,0;-.7521,2.6473,0;5.7781,-.411,0;

Duplicates CHEMBL108050_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108050_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108050_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108050_s0_p7.sdf

Formula	C₂₂H₃₄N₂O₄
MW	390.52
InChIKey	XELUFZLQXWRCLB-KXDWZKCJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	1.925
PSA	64.64
MR	116.133
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.72479
PM7_Total_Energy_ev	-4699.98221
PM7_Electronic_Energy_ev	-44226.61049
PM7_Dipole_Debye	11.29822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.093
PM7_LUMO_Energy_ev	-5.767
PM7_COSMO_Area_square_ang	390
PM7_COSMO_Volue_cubic_ang	500.31
PM7_Electron_Affinity_ev	5.767
PM7_Ionization_Energy_ev	15.093
PM7_Energy_Gap_ev	9.326
PM7_Global_Hardness_ev	4.663
PM7_Global_Softness_ev	0.2144542140253056
PM7_Chemical_Potential_ev	-10.43
PM7_Electronigativity_ev	10.43
PM7_Back_Donation_Energy_ev	-1.16575
PM7_Electrophilicity_ev	11.664690113660733
OPENEYE_Name	[(3~{R})-quinuclidin-1-ium-3-yl] (2~{R})-3-[(3~{R},5~{R})-3,5-dimethylmorpholin-4-ium-4-yl]-2-hydroxy-2-phenyl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2C[NH+]3CCC2CC3)(C[NH+]4C(COCC4C)C)O
Canonical_SMILES	O=C([C@@](c1ccccc1)(C[N@@H+]1[C@H](C)COC[C@H]1C)O)O[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C22H32N2O4/c1-16-13-27-14-17(2)24(16)15-22(26,19-6-4-3-5-7-19)21(25)28-20-12-23-10-8-18(20)9-11-23/h3-7,16-18,20,26H,8-15H2,1-2H3/p+2/fC22H34N2O4/h23-24H/q+2
InChI_3D	1S/C22H32N2O4/c1-16-13-27-14-17(2)24(16)15-22(26,19-6-4-3-5-7-19)21(25)28-20-12-23-10-8-18(20)9-11-23/h3-7,16-18,20,26H,8-15H2,1-2H3/p+2/t16-,17-,20+,22+/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,8,9,10,11,12,13,14,21,17,18,15,6,16,7,22,23,24,25,27,26,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;;;s8s9;s12s15;s13;s14;s17;s18;;s6s7s21;s10s11s12;s17s18s21;d7;s13s14;s22;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s23;s24;/rC:3.7203,-4.0898,0;2.7799,-3.7496,0;4.4889,-3.4499,0;2.6063,-2.7595,0;4.3153,-2.4598,0;3.3731,-2.1096,0;2.0859,-.5586,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;7.4112,.6794,0;6.0843,1.7972,0;-.7521,-.6591,0;.4589,.0354,0;6.7636,-.0894,0;5.4366,1.0284,0;8.2766,-.9688,0;4.3131,2.3701,0;4.0559,-.2132,0;3.0709,-.3859,0;-.7521,2.1473,0;5.7796,.089,0;1.743,-1.4979,0;7.0748,1.6266,0;2.8982,.5991,0;1.4439,.2081,0;3.8067,-4.5823,0;2.3971,-4.0711,0;4.9583,-3.6221,0;2.1361,-2.5894,0;4.6995,-2.1399,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;7.7311,.2951,0;7.8457,.9269,0;6.2543,2.2674,0;5.6512,2.0472,0;-.7521,-1.1591,0;.629,-.4348,0;6.5907,-.5586,0;5.0036,.7784,0;8.0253,-1.401,0;8.5278,-.5365,0;8.7089,-1.22,0;4.6964,2.6911,0;3.9297,2.0491,0;3.992,2.7534,0;4.1422,-.7057,0;3.9695,.2793,0;2.4285,.7706,0;-.7521,2.6473,0;5.7781,-.411,0;
Duplicates	CHEMBL108050_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108050_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108050_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108050_s0_p7.sdf