CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108050_s0_p0 (8609)

Formula C₂₂H₃₂N₂O₄

MW 388.51

InChIKey XELUFZLQXWRCLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 1.4966

PSA 62.24

MR 114.208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.57177

PM7_Total_Energy_ev -4687.43931

PM7_Electronic_Energy_ev -43810.00183

PM7_Dipole_Debye 2.42746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev 0.064

PM7_COSMO_Area_square_ang 378.2

PM7_COSMO_Volue_cubic_ang 493.32

PM7_Electron_Affinity_ev -0.064

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev -4.2845

PM7_Electronigativity_ev 4.2845

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 2.110720967000115

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

SMILES c1ccc(cc1)C(C(=O)OC2CN3CCC2CC3)(CN4C(COCC4C)C)O

Canonical_SMILES C[C@@H]1COC[C@H](N1C[C@](c1ccccc1)(C(=O)O[C@H]1CN2CC[C@H]1CC2)O)C

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

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/t16-,17-,20+,22+/m1/s1

AuxInfo 1/0/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)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.2863,-2.0361,0;3.5233,-1.3896,0;4.1136,-3.0211,0;2.5781,-1.7315,0;3.1684,-3.363,0;2.3958,-2.72,0;.41,-2.375,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;1.3812,-7.6095,0;3.0127,-7.0193,0;-.7521,-.6591,0;.4589,.0354,0;1.0393,-6.6643,0;2.6708,-6.074,0;.3994,-5.8958,0;4.3945,-5.7718,0;1.0904,-4.2557,0;.7502,-3.3154,0;-.7521,2.1473,0;1.6858,-5.9013,0;-.5745,-2.1995,0;2.3697,-7.7918,0;-.1902,-3.6556,0;1.0543,-1.6102,0;4.7565,-1.866,0;3.6118,-.8975,0;4.4965,-3.3426,0;2.1967,-1.4083,0;3.082,-3.8555,0;.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;.8885,-7.6944,0;1.3783,-8.1095,0;3.3349,-7.4017,0;3.4457,-6.7693,0;-.7521,-1.1591,0;.9514,.1217,0;.6055,-6.913,0;2.6708,-5.574,0;.7837,-5.5759,0;.0152,-6.2157,0;.0795,-5.5115,0;4.4808,-6.2643,0;4.3081,-5.2793,0;4.887,-5.6855,0;.6202,-4.4258,0;1.5606,-4.0856,0;-.5726,-3.3334,0;

Duplicates CHEMBL108050_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108050_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108050_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108050_s0_p0.sdf

Formula	C₂₂H₃₂N₂O₄
MW	388.51
InChIKey	XELUFZLQXWRCLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	1.4966
PSA	62.24
MR	114.208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.57177
PM7_Total_Energy_ev	-4687.43931
PM7_Electronic_Energy_ev	-43810.00183
PM7_Dipole_Debye	2.42746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	0.064
PM7_COSMO_Area_square_ang	378.2
PM7_COSMO_Volue_cubic_ang	493.32
PM7_Electron_Affinity_ev	-0.064
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	-4.2845
PM7_Electronigativity_ev	4.2845
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	2.110720967000115
OPENEYE_Name	[(3~{R})-quinuclidin-3-yl] (2~{R})-3-[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]-2-hydroxy-2-phenyl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CN3CCC2CC3)(CN4C(COCC4C)C)O
Canonical_SMILES	C[C@@H]1COC[C@H](N1C[C@](c1ccccc1)(C(=O)O[C@H]1CN2CC[C@H]1CC2)O)C
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
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/t16-,17-,20+,22+/m1/s1
AuxInfo	1/0/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)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.2863,-2.0361,0;3.5233,-1.3896,0;4.1136,-3.0211,0;2.5781,-1.7315,0;3.1684,-3.363,0;2.3958,-2.72,0;.41,-2.375,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;1.3812,-7.6095,0;3.0127,-7.0193,0;-.7521,-.6591,0;.4589,.0354,0;1.0393,-6.6643,0;2.6708,-6.074,0;.3994,-5.8958,0;4.3945,-5.7718,0;1.0904,-4.2557,0;.7502,-3.3154,0;-.7521,2.1473,0;1.6858,-5.9013,0;-.5745,-2.1995,0;2.3697,-7.7918,0;-.1902,-3.6556,0;1.0543,-1.6102,0;4.7565,-1.866,0;3.6118,-.8975,0;4.4965,-3.3426,0;2.1967,-1.4083,0;3.082,-3.8555,0;.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;.8885,-7.6944,0;1.3783,-8.1095,0;3.3349,-7.4017,0;3.4457,-6.7693,0;-.7521,-1.1591,0;.9514,.1217,0;.6055,-6.913,0;2.6708,-5.574,0;.7837,-5.5759,0;.0152,-6.2157,0;.0795,-5.5115,0;4.4808,-6.2643,0;4.3081,-5.2793,0;4.887,-5.6855,0;.6202,-4.4258,0;1.5606,-4.0856,0;-.5726,-3.3334,0;
Duplicates	CHEMBL108050_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108050_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108050_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108050_s0_p0.sdf