CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104775_s0_p7 (4968)

Formula C₂₀H₃₀N₂O₃S

MW 378.53

InChIKey WXWSHPPBDGXZGO-GFRFEUBTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

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 1.3

logP 1.8646

PSA 80.71

MR 113.025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 236.05495

PM7_Total_Energy_ev -4281.78299

PM7_Electronic_Energy_ev -38605.09502

PM7_Dipole_Debye 11.81007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.595

PM7_LUMO_Energy_ev -5.895

PM7_COSMO_Area_square_ang 374.86

PM7_COSMO_Volue_cubic_ang 464.98

PM7_Electron_Affinity_ev 5.895

PM7_Ionization_Energy_ev 13.595

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -9.745

PM7_Electronigativity_ev 9.745

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 12.33312012987013

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

SMILES c1ccc(cc1)C(C(=O)OC2C[NH+]3CCC2CC3)(C[NH+]4CCSCC4)O

Canonical_SMILES O=C([C@](c1ccccc1)(C[NH+]1CCSCC1)O)O[C@H]1C[N@@H+]2CC[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/p+2/fC20H30N2O3S/h21-22H/q+2

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/p+2/t18-,20+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+N+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;/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;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;7.5023,.0402,0;6.1754,1.158,0;.4589,1.4385,0;8.1499,.8089,0;6.823,1.9267,0;-.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;7.8135,1.7561,0;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;.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;7.3295,-.429,0;7.9346,-.2111,0;5.8543,1.5413,0;5.7424,.908,0;.6318,1.9077,0;.9511,1.3507,0;8.4698,.4247,0;8.5844,1.0564,0;6.9931,2.3969,0;6.39,2.1767,0;-.7521,-1.1591,0;.629,-.4348,0;4.881,-.5761,0;4.7083,.4088,0;3.1673,.9001,0;-.7521,2.6473,0;6.5169,-.2814,0;

Duplicates CHEMBL104775_s0_p7;CHEMBL1202960_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104775_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104775_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104775_s0_p7.sdf

Formula	C₂₀H₃₀N₂O₃S
MW	378.53
InChIKey	WXWSHPPBDGXZGO-GFRFEUBTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
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	1.3
logP	1.8646
PSA	80.71
MR	113.025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	236.05495
PM7_Total_Energy_ev	-4281.78299
PM7_Electronic_Energy_ev	-38605.09502
PM7_Dipole_Debye	11.81007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.595
PM7_LUMO_Energy_ev	-5.895
PM7_COSMO_Area_square_ang	374.86
PM7_COSMO_Volue_cubic_ang	464.98
PM7_Electron_Affinity_ev	5.895
PM7_Ionization_Energy_ev	13.595
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-9.745
PM7_Electronigativity_ev	9.745
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	12.33312012987013
OPENEYE_Name	[(3~{R})-quinuclidin-1-ium-3-yl] (2~{S})-2-hydroxy-2-phenyl-3-thiomorpholin-4-ium-4-yl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2C[NH+]3CCC2CC3)(C[NH+]4CCSCC4)O
Canonical_SMILES	O=C([C@](c1ccccc1)(C[NH+]1CCSCC1)O)O[C@H]1C[N@@H+]2CC[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/p+2/fC20H30N2O3S/h21-22H/q+2
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/p+2/t18-,20+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+N+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;/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;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;7.5023,.0402,0;6.1754,1.158,0;.4589,1.4385,0;8.1499,.8089,0;6.823,1.9267,0;-.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;7.8135,1.7561,0;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;.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;7.3295,-.429,0;7.9346,-.2111,0;5.8543,1.5413,0;5.7424,.908,0;.6318,1.9077,0;.9511,1.3507,0;8.4698,.4247,0;8.5844,1.0564,0;6.9931,2.3969,0;6.39,2.1767,0;-.7521,-1.1591,0;.629,-.4348,0;4.881,-.5761,0;4.7083,.4088,0;3.1673,.9001,0;-.7521,2.6473,0;6.5169,-.2814,0;
Duplicates	CHEMBL104775_s0_p7;CHEMBL1202960_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104775_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104775_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104775_s0_p7.sdf