CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104775_s0_p0 (4967)

Formula C₂₀H₂₈N₂O₃S

MW 376.51

InChIKey WXWSHPPBDGXZGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 1.4362

PSA 78.31

MR 111.1

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.71761

PM7_Total_Energy_ev -4269.24177

PM7_Electronic_Energy_ev -38386.83526

PM7_Dipole_Debye 1.80813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 360.64

PM7_COSMO_Volue_cubic_ang 460.16

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -4.295

PM7_Electronigativity_ev 4.295

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 2.204472394837476

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

SMILES c1ccc(cc1)C(C(=O)OC2CN3CCC2CC3)(CN4CCSCC4)O

Canonical_SMILES O=C([C@](c1ccccc1)(CN1CCSCC1)O)O[C@H]1CN2CC[C@H]1CC2

InChI 1/C20H28N2O3S/c23-19(25-18-14-21-8-6-16(18)7-9-21)20(24,17-4-2-1-3-5-17)15-22-10-12-26-13-11-22/h1-5,16,18,24H,6-15H2

InChI_3D 1S/C20H28N2O3S/c23-19(25-18-14-21-8-6-16(18)7-9-21)20(24,17-4-2-1-3-5-17)15-22-10-12-26-13-11-22/h1-5,16,18,24H,6-15H2/t18-,20+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,8,9,10,11,12,13,15,16,14,19,17,6,18,7,20,21,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:54cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;;;s12;s13;s8s9;s14s17;;s6s7s19;s10s11s14;s12s13s19;d7;s20;s7s18;s15s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s24;/rC:7.5135,.3931,0;7.1733,-.5473,0;6.8737,1.1616,0;6.1832,-.7209,0;5.8836,.988,0;5.5333,.0459,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;5.0954,-2.5665,0;3.3865,-2.8661,0;.4589,1.4385,0;5.269,-3.5566,0;3.5601,-3.8562,0;-.7521,-.6591,0;.4589,.0354,0;3.9823,-1.2413,0;3.8096,-.2563,0;-.7521,2.1473,0;4.155,-2.2263,0;2.4817,-1.3684,0;3.6369,.7286,0;2.1826,.3376,0;4.5022,-4.2065,0;8.006,.4794,0;7.4949,-.9302,0;7.0458,1.631,0;6.0131,-1.1911,0;5.5637,1.3723,0;.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;5.1818,-2.074,0;5.5954,-2.5665,0;2.9163,-3.0362,0;3.1377,-2.4324,0;.6318,1.9077,0;.9511,1.3507,0;5.7387,-3.3851,0;5.5203,-3.9889,0;3.4708,-4.3482,0;3.0601,-3.8548,0;-.7521,-1.1591,0;.629,-.4348,0;4.4748,-1.155,0;3.4898,-1.3277,0;3.1673,.9001,0;

Duplicates CHEMBL104775_s0_p0;CHEMBL1202960_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104775_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104775_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104775_s0_p0.sdf

Formula	C₂₀H₂₈N₂O₃S
MW	376.51
InChIKey	WXWSHPPBDGXZGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	1.4362
PSA	78.31
MR	111.1
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.71761
PM7_Total_Energy_ev	-4269.24177
PM7_Electronic_Energy_ev	-38386.83526
PM7_Dipole_Debye	1.80813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	360.64
PM7_COSMO_Volue_cubic_ang	460.16
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-4.295
PM7_Electronigativity_ev	4.295
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	2.204472394837476
OPENEYE_Name	[(3~{R})-quinuclidin-3-yl] (2~{S})-2-hydroxy-2-phenyl-3-thiomorpholino-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CN3CCC2CC3)(CN4CCSCC4)O
Canonical_SMILES	O=C([C@](c1ccccc1)(CN1CCSCC1)O)O[C@H]1CN2CC[C@H]1CC2
InChI	1/C20H28N2O3S/c23-19(25-18-14-21-8-6-16(18)7-9-21)20(24,17-4-2-1-3-5-17)15-22-10-12-26-13-11-22/h1-5,16,18,24H,6-15H2
InChI_3D	1S/C20H28N2O3S/c23-19(25-18-14-21-8-6-16(18)7-9-21)20(24,17-4-2-1-3-5-17)15-22-10-12-26-13-11-22/h1-5,16,18,24H,6-15H2/t18-,20+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,8,9,10,11,12,13,15,16,14,19,17,6,18,7,20,21,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:54cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;;;s12;s13;s8s9;s14s17;;s6s7s19;s10s11s14;s12s13s19;d7;s20;s7s18;s15s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s24;/rC:7.5135,.3931,0;7.1733,-.5473,0;6.8737,1.1616,0;6.1832,-.7209,0;5.8836,.988,0;5.5333,.0459,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;5.0954,-2.5665,0;3.3865,-2.8661,0;.4589,1.4385,0;5.269,-3.5566,0;3.5601,-3.8562,0;-.7521,-.6591,0;.4589,.0354,0;3.9823,-1.2413,0;3.8096,-.2563,0;-.7521,2.1473,0;4.155,-2.2263,0;2.4817,-1.3684,0;3.6369,.7286,0;2.1826,.3376,0;4.5022,-4.2065,0;8.006,.4794,0;7.4949,-.9302,0;7.0458,1.631,0;6.0131,-1.1911,0;5.5637,1.3723,0;.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;5.1818,-2.074,0;5.5954,-2.5665,0;2.9163,-3.0362,0;3.1377,-2.4324,0;.6318,1.9077,0;.9511,1.3507,0;5.7387,-3.3851,0;5.5203,-3.9889,0;3.4708,-4.3482,0;3.0601,-3.8548,0;-.7521,-1.1591,0;.629,-.4348,0;4.4748,-1.155,0;3.4898,-1.3277,0;3.1673,.9001,0;
Duplicates	CHEMBL104775_s0_p0;CHEMBL1202960_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104775_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104775_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104775_s0_p0.sdf