CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105242_s0_p7 (5437)

Formula C₂₁H₃₂N₂O₃

MW 360.5

InChIKey NCDUQVNSVKLEEI-CQINOXKZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.3017

PSA 55.41

MR 110.241

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.6123

PM7_Total_Energy_ev -4255.24234

PM7_Electronic_Energy_ev -38894.56119

PM7_Dipole_Debye 7.55579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.174

PM7_LUMO_Energy_ev -5.804

PM7_COSMO_Area_square_ang 370.01

PM7_COSMO_Volue_cubic_ang 460.19

PM7_Electron_Affinity_ev 5.804

PM7_Ionization_Energy_ev 15.174

PM7_Energy_Gap_ev 9.37

PM7_Global_Hardness_ev 4.685

PM7_Global_Softness_ev 0.21344717182497333

PM7_Chemical_Potential_ev -10.489

PM7_Electronigativity_ev 10.489

PM7_Back_Donation_Energy_ev -1.17125

PM7_Electrophilicity_ev 11.741635112059765

OPENEYE_Name [(3~{R})-quinuclidin-1-ium-3-yl] (2~{S})-2-hydroxy-2-phenyl-3-piperidin-1-ium-1-yl-propanoate

SMILES c1ccc(cc1)C(C(=O)OC2C[NH+]3CCC2CC3)(C[NH+]4CCCCC4)O

Canonical_SMILES O=C([C@](c1ccccc1)(C[NH+]1CCCCC1)O)O[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C21H30N2O3/c24-20(26-19-15-22-13-9-17(19)10-14-22)21(25,18-7-3-1-4-8-18)16-23-11-5-2-6-12-23/h1,3-4,7-8,17,19,25H,2,5-6,9-16H2/p+2/fC21H32N2O3/h22-23H/q+2

InChI_3D 1S/C21H30N2O3/c24-20(26-19-15-22-13-9-17(19)10-14-22)21(25,18-7-3-1-4-8-18)16-23-11-5-2-6-12-23/h1,3-4,7-8,17,19,25H,2,5-6,9-16H2/p+2/t19-,21+/m0/s1

AuxInfo 1/1/N:1,8,2,3,9,10,4,5,11,12,13,14,15,16,17,20,18,6,19,7,21,22,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;;s9;s10;s11;s12;;s11s12;s17s18;;s6s7s20;s15s16s17;s13s14s20;d7;s21;s7s19;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s25;s22;s23;/rC:4.459,-3.9602,0;3.5187,-3.62,0;5.2276,-3.3204,0;3.3451,-2.6299,0;5.054,-2.3303,0;4.1118,-1.9801,0;2.8247,-.429,0;7.809,1.7599,0;6.8245,1.9354,0;8.1547,.8215,0;;-1.9631,.0354,0;6.1792,1.1648,0;7.5094,.0509,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;4.7946,-.0837,0;3.8096,-.2563,0;-.7521,2.1473,0;6.5183,.2186,0;2.4817,-1.3684,0;3.6369,.7286,0;2.1826,.3376,0;4.5454,-4.4527,0;3.1358,-3.9416,0;5.697,-3.4926,0;2.8749,-2.4599,0;5.4383,-2.0104,0;8.3013,1.8477,0;7.809,2.2599,0;6.996,2.4051,0;6.3915,2.1854,0;8.4769,.4391,0;8.587,1.0728,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;5.8581,1.5481,0;5.7454,.916,0;7.3407,-.4198,0;7.9431,-.1979,0;.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;-.7521,-1.1591,0;.629,-.4348,0;4.881,-.5761,0;4.7083,.4088,0;3.1673,.9001,0;-.7521,2.6473,0;6.5198,-.2814,0;

Duplicates CHEMBL105242_s0_p7;CHEMBL1202956_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105242_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105242_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105242_s0_p7.sdf

Formula	C₂₁H₃₂N₂O₃
MW	360.5
InChIKey	NCDUQVNSVKLEEI-CQINOXKZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.3017
PSA	55.41
MR	110.241
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.6123
PM7_Total_Energy_ev	-4255.24234
PM7_Electronic_Energy_ev	-38894.56119
PM7_Dipole_Debye	7.55579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.174
PM7_LUMO_Energy_ev	-5.804
PM7_COSMO_Area_square_ang	370.01
PM7_COSMO_Volue_cubic_ang	460.19
PM7_Electron_Affinity_ev	5.804
PM7_Ionization_Energy_ev	15.174
PM7_Energy_Gap_ev	9.37
PM7_Global_Hardness_ev	4.685
PM7_Global_Softness_ev	0.21344717182497333
PM7_Chemical_Potential_ev	-10.489
PM7_Electronigativity_ev	10.489
PM7_Back_Donation_Energy_ev	-1.17125
PM7_Electrophilicity_ev	11.741635112059765
OPENEYE_Name	[(3~{R})-quinuclidin-1-ium-3-yl] (2~{S})-2-hydroxy-2-phenyl-3-piperidin-1-ium-1-yl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2C[NH+]3CCC2CC3)(C[NH+]4CCCCC4)O
Canonical_SMILES	O=C([C@](c1ccccc1)(C[NH+]1CCCCC1)O)O[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C21H30N2O3/c24-20(26-19-15-22-13-9-17(19)10-14-22)21(25,18-7-3-1-4-8-18)16-23-11-5-2-6-12-23/h1,3-4,7-8,17,19,25H,2,5-6,9-16H2/p+2/fC21H32N2O3/h22-23H/q+2
InChI_3D	1S/C21H30N2O3/c24-20(26-19-15-22-13-9-17(19)10-14-22)21(25,18-7-3-1-4-8-18)16-23-11-5-2-6-12-23/h1,3-4,7-8,17,19,25H,2,5-6,9-16H2/p+2/t19-,21+/m0/s1
AuxInfo	1/1/N:1,8,2,3,9,10,4,5,11,12,13,14,15,16,17,20,18,6,19,7,21,22,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;;s9;s10;s11;s12;;s11s12;s17s18;;s6s7s20;s15s16s17;s13s14s20;d7;s21;s7s19;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s25;s22;s23;/rC:4.459,-3.9602,0;3.5187,-3.62,0;5.2276,-3.3204,0;3.3451,-2.6299,0;5.054,-2.3303,0;4.1118,-1.9801,0;2.8247,-.429,0;7.809,1.7599,0;6.8245,1.9354,0;8.1547,.8215,0;;-1.9631,.0354,0;6.1792,1.1648,0;7.5094,.0509,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;4.7946,-.0837,0;3.8096,-.2563,0;-.7521,2.1473,0;6.5183,.2186,0;2.4817,-1.3684,0;3.6369,.7286,0;2.1826,.3376,0;4.5454,-4.4527,0;3.1358,-3.9416,0;5.697,-3.4926,0;2.8749,-2.4599,0;5.4383,-2.0104,0;8.3013,1.8477,0;7.809,2.2599,0;6.996,2.4051,0;6.3915,2.1854,0;8.4769,.4391,0;8.587,1.0728,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;5.8581,1.5481,0;5.7454,.916,0;7.3407,-.4198,0;7.9431,-.1979,0;.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;-.7521,-1.1591,0;.629,-.4348,0;4.881,-.5761,0;4.7083,.4088,0;3.1673,.9001,0;-.7521,2.6473,0;6.5198,-.2814,0;
Duplicates	CHEMBL105242_s0_p7;CHEMBL1202956_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105242_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105242_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105242_s0_p7.sdf