CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103895_s0_p7 (4013)

Formula C₁₉H₂₃N₂O₂S

MW 343.46

InChIKey JPURTRFXGDANGB-QHEVTGJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.3499

PSA 58.99

MR 100.161

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.28504

PM7_Total_Energy_ev -3777.14659

PM7_Electronic_Energy_ev -30155.36599

PM7_Dipole_Debye 19.56415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.468

PM7_LUMO_Energy_ev -3.714

PM7_COSMO_Area_square_ang 353.64

PM7_COSMO_Volue_cubic_ang 409.75

PM7_Electron_Affinity_ev 3.714

PM7_Ionization_Energy_ev 11.468

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -7.591

PM7_Electronigativity_ev 7.591

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 7.431426489553779

OPENEYE_Name 4-phenyl-~{N}-[(3~{R})-quinuclidin-1-ium-3-yl]benzenesulfonamide

SMILES c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC3C[NH+]4CCC3CC4

Canonical_SMILES O=S(=O)(c1ccc(cc1)c1ccccc1)N[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C19H22N2O2S/c22-24(23,20-19-14-21-12-10-17(19)11-13-21)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h1-9,17,19-20H,10-14H2/p+1/fC19H23N2O2S/h21H/q+1

InChI_3D 1S/C19H22N2O2S/c22-24(23,20-19-14-21-12-10-17(19)11-13-21)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h1-9,17,19-20H,10-14H2/p+1/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,13,14,15,16,17,10,11,18,12,19,21,20,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/F:m/E:m/CRV:24.6/rA:47cCCCCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s13;s14;;s13s14;s17s18;s15s16s17;s19;;;s12s21d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s20;/rC:6.6903,-5.045,0;7.036,-4.1066,0;5.7058,-5.2205,0;6.3906,-3.3359,0;5.0604,-4.4499,0;5.1031,-1.7986,0;3.773,-2.9126,0;4.4578,-1.028,0;3.1276,-2.1419,0;5.3995,-3.5037,0;4.7575,-2.737,0;3.4667,-1.1957,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;2.1826,.3376,0;3.5913,.213,0;2.058,-1.0711,0;2.8247,-.429,0;7.0113,-5.4283,0;7.5286,-4.021,0;5.535,-5.6905,0;6.5634,-2.8668,0;4.5682,-4.5377,0;5.5957,-1.713,0;3.6022,-3.3825,0;4.6306,-.5588,0;2.6354,-2.2297,0;.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;-.7521,-1.1591,0;.629,-.4348,0;2.3541,.8073,0;-.7521,2.6473,0;

Duplicates CHEMBL103895_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103895_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103895_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103895_s0_p7.sdf

Formula	C₁₉H₂₃N₂O₂S
MW	343.46
InChIKey	JPURTRFXGDANGB-QHEVTGJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.3499
PSA	58.99
MR	100.161
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.28504
PM7_Total_Energy_ev	-3777.14659
PM7_Electronic_Energy_ev	-30155.36599
PM7_Dipole_Debye	19.56415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.468
PM7_LUMO_Energy_ev	-3.714
PM7_COSMO_Area_square_ang	353.64
PM7_COSMO_Volue_cubic_ang	409.75
PM7_Electron_Affinity_ev	3.714
PM7_Ionization_Energy_ev	11.468
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-7.591
PM7_Electronigativity_ev	7.591
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	7.431426489553779
OPENEYE_Name	4-phenyl-~{N}-[(3~{R})-quinuclidin-1-ium-3-yl]benzenesulfonamide
SMILES	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC3C[NH+]4CCC3CC4
Canonical_SMILES	O=S(=O)(c1ccc(cc1)c1ccccc1)N[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C19H22N2O2S/c22-24(23,20-19-14-21-12-10-17(19)11-13-21)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h1-9,17,19-20H,10-14H2/p+1/fC19H23N2O2S/h21H/q+1
InChI_3D	1S/C19H22N2O2S/c22-24(23,20-19-14-21-12-10-17(19)11-13-21)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h1-9,17,19-20H,10-14H2/p+1/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,13,14,15,16,17,10,11,18,12,19,21,20,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/F:m/E:m/CRV:24.6/rA:47cCCCCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s13;s14;;s13s14;s17s18;s15s16s17;s19;;;s12s21d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s20;/rC:6.6903,-5.045,0;7.036,-4.1066,0;5.7058,-5.2205,0;6.3906,-3.3359,0;5.0604,-4.4499,0;5.1031,-1.7986,0;3.773,-2.9126,0;4.4578,-1.028,0;3.1276,-2.1419,0;5.3995,-3.5037,0;4.7575,-2.737,0;3.4667,-1.1957,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;2.1826,.3376,0;3.5913,.213,0;2.058,-1.0711,0;2.8247,-.429,0;7.0113,-5.4283,0;7.5286,-4.021,0;5.535,-5.6905,0;6.5634,-2.8668,0;4.5682,-4.5377,0;5.5957,-1.713,0;3.6022,-3.3825,0;4.6306,-.5588,0;2.6354,-2.2297,0;.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;-.7521,-1.1591,0;.629,-.4348,0;2.3541,.8073,0;-.7521,2.6473,0;
Duplicates	CHEMBL103895_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103895_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103895_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103895_s0_p7.sdf