CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14966_p0 (12146)

Formula C₂₀H₂₄FN₃O₂S

MW 389.49

InChIKey YFHRCLAKZBDRHN-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.3335

PSA 82.7

MR 107.486

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.35913

PM7_Total_Energy_ev -4572.23737

PM7_Electronic_Energy_ev -36473.06089

PM7_Dipole_Debye 2.45606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 391.36

PM7_COSMO_Volue_cubic_ang 463.27

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.2927602271301293

OPENEYE_Name [(3~{S})-quinuclidin-3-yl] ~{N}-[1-[2-(4-fluorophenyl)thiazol-4-yl]-1-methyl-ethyl]carbamate

SMILES c1cc(ccc1c2nc(cs2)C(C)(C)NC(=O)OC3CN4CCC3CC4)F

Canonical_SMILES O=C(NC(c1csc(n1)c1ccc(cc1)F)(C)C)O[C@@H]1CN2CC[C@H]1CC2

InChI 1/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/f/h23H

InChI_3D 1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,11,12,13,14,15,5,16,6,7,17,8,9,10,20,26,21,23,22,24,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s6;;;;s11;s12;;s11s12;s15s16;;;s8s18s19;s8d9;s13s14s15;s10s20;d10;s10s17;s7;s5s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s23;/rC:8.1916,-4.431,0;8.6129,-2.748,0;9.1667,-4.6751,0;9.588,-2.9921,0;5.3337,-3.3351,0;7.9197,-3.4687,0;9.8699,-3.9569,0;5.5753,-2.3647,0;6.9496,-3.2258,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;5.2183,-.381,0;3.685,-1.6651,0;4.4517,-1.023,0;6.5744,-2.2971,0;-.7521,2.1473,0;3.8096,-.2563,0;2.4817,-1.3684,0;2.1826,.3376,0;10.8399,-4.1998,0;6.1789,-3.87,0;7.8434,-4.7899,0;8.4749,-2.2674,0;9.3026,-5.1563,0;9.9347,-2.6317,0;4.8696,-3.5211,0;.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;5.5394,-.7643,0;4.8973,.0024,0;5.6017,-.0599,0;4.006,-2.0484,0;3.364,-1.2817,0;3.3017,-1.9861,0;3.9811,.2133,0;

Duplicates DB14966_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14966_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14966_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14966_p0.sdf

Formula	C₂₀H₂₄FN₃O₂S
MW	389.49
InChIKey	YFHRCLAKZBDRHN-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.3335
PSA	82.7
MR	107.486
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.35913
PM7_Total_Energy_ev	-4572.23737
PM7_Electronic_Energy_ev	-36473.06089
PM7_Dipole_Debye	2.45606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	391.36
PM7_COSMO_Volue_cubic_ang	463.27
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.2927602271301293
OPENEYE_Name	[(3~{S})-quinuclidin-3-yl] ~{N}-[1-[2-(4-fluorophenyl)thiazol-4-yl]-1-methyl-ethyl]carbamate
SMILES	c1cc(ccc1c2nc(cs2)C(C)(C)NC(=O)OC3CN4CCC3CC4)F
Canonical_SMILES	O=C(NC(c1csc(n1)c1ccc(cc1)F)(C)C)O[C@@H]1CN2CC[C@H]1CC2
InChI	1/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/f/h23H
InChI_3D	1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,11,12,13,14,15,5,16,6,7,17,8,9,10,20,26,21,23,22,24,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s6;;;;s11;s12;;s11s12;s15s16;;;s8s18s19;s8d9;s13s14s15;s10s20;d10;s10s17;s7;s5s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s23;/rC:8.1916,-4.431,0;8.6129,-2.748,0;9.1667,-4.6751,0;9.588,-2.9921,0;5.3337,-3.3351,0;7.9197,-3.4687,0;9.8699,-3.9569,0;5.5753,-2.3647,0;6.9496,-3.2258,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;5.2183,-.381,0;3.685,-1.6651,0;4.4517,-1.023,0;6.5744,-2.2971,0;-.7521,2.1473,0;3.8096,-.2563,0;2.4817,-1.3684,0;2.1826,.3376,0;10.8399,-4.1998,0;6.1789,-3.87,0;7.8434,-4.7899,0;8.4749,-2.2674,0;9.3026,-5.1563,0;9.9347,-2.6317,0;4.8696,-3.5211,0;.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;5.5394,-.7643,0;4.8973,.0024,0;5.6017,-.0599,0;4.006,-2.0484,0;3.364,-1.2817,0;3.3017,-1.9861,0;3.9811,.2133,0;
Duplicates	DB14966_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14966_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14966_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14966_p0.sdf