CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14854_p7 (12068)

Formula C₂₀H₂₂F₂N₃O

MW 358.41

InChIKey UAKZGMMGIMKFMV-OSNHOTPKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 2.58

logP 3.3381

PSA 46.43

MR 98.8309

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.78058

PM7_Total_Energy_ev -4532.02335

PM7_Electronic_Energy_ev -36014.73462

PM7_Dipole_Debye 17.76841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.614

PM7_LUMO_Energy_ev -3.879

PM7_COSMO_Area_square_ang 344.67

PM7_COSMO_Volue_cubic_ang 426.36

PM7_Electron_Affinity_ev 3.879

PM7_Ionization_Energy_ev 12.614

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -8.2465

PM7_Electronigativity_ev 8.2465

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 7.785319089868346

OPENEYE_Name 3,5-difluoro-~{N}-[(2~{S},3~{R})-2-(3-pyridylmethyl)quinuclidin-1-ium-3-yl]benzamide

SMILES c1cc(cnc1)CC2C(C3CC[NH+]2CC3)NC(=O)c4cc(cc(c4)F)F

Canonical_SMILES Fc1cc(F)cc(c1)C(=O)N[C@@H]1[C@@H]2CC[N@H+]([C@H]1Cc1cccnc1)CC2

InChI 1/C20H21F2N3O/c21-16-9-15(10-17(22)11-16)20(26)24-19-14-3-6-25(7-4-14)18(19)8-13-2-1-5-23-12-13/h1-2,5,9-12,14,18-19H,3-4,6-8H2,(H,24,26)/p+1/fC20H22F2N3O/h24-25H/q+1

InChI_3D 1S/C20H21F2N3O/c21-16-9-15(10-17(22)11-16)20(26)24-19-14-3-6-25(7-4-14)18(19)8-13-2-1-5-23-12-13/h1-2,5,9-12,14,18-19H,3-4,6-8H2,(H,24,26)/p+1/t18-,19+/m0/s1

AuxInfo 1/1/N:1,2,13,14,6,15,16,20,3,4,5,7,9,17,8,10,11,19,18,12,25,26,21,23,22,24/E:(3,4)(6,7)(9,10)(16,17)(21,22)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNN+NOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d3s4;s2d7;s3d5;d4s5;s8;;;s13;s14;s13s14;s17;s18;s9s19;d6s7;s15s16s19;s12s18;d12;s10;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s23;s22;/rC:1.1127,5.7283,0;.771,4.7884,0;4.1539,.6825,0;4.4561,-1.0261,0;5.7847,.0898,0;2.1031,5.9004,0;2.4001,4.191,0;3.8096,-.2563,0;1.4097,4.0189,0;5.1382,.8595,0;5.4469,-.8569,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;.4589,1.4385,0;1.0639,3.0806,0;2.7518,5.1326,0;-.7521,2.1473,0;2.1826,.3376,0;2.4817,-1.3684,0;5.4784,1.7999,0;6.0901,-1.6226,0;.7917,6.1117,0;.2784,4.7029,0;3.8324,1.0654,0;4.284,-1.4955,0;6.2768,.1783,0;2.2739,6.3703,0;2.7193,3.8062,0;.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;-.7521,-1.1591,0;.629,-.4348,0;.9511,1.3507,0;1.5331,2.9077,0;.5948,3.2534,0;2.3541,.8073,0;-.7521,2.6473,0;

Duplicates DB14854_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14854_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14854_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14854_p7.sdf

Formula	C₂₀H₂₂F₂N₃O
MW	358.41
InChIKey	UAKZGMMGIMKFMV-OSNHOTPKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	2.58
logP	3.3381
PSA	46.43
MR	98.8309
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.78058
PM7_Total_Energy_ev	-4532.02335
PM7_Electronic_Energy_ev	-36014.73462
PM7_Dipole_Debye	17.76841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.614
PM7_LUMO_Energy_ev	-3.879
PM7_COSMO_Area_square_ang	344.67
PM7_COSMO_Volue_cubic_ang	426.36
PM7_Electron_Affinity_ev	3.879
PM7_Ionization_Energy_ev	12.614
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-8.2465
PM7_Electronigativity_ev	8.2465
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	7.785319089868346
OPENEYE_Name	3,5-difluoro-~{N}-[(2~{S},3~{R})-2-(3-pyridylmethyl)quinuclidin-1-ium-3-yl]benzamide
SMILES	c1cc(cnc1)CC2C(C3CC[NH+]2CC3)NC(=O)c4cc(cc(c4)F)F
Canonical_SMILES	Fc1cc(F)cc(c1)C(=O)N[C@@H]1[C@@H]2CC[N@H+]([C@H]1Cc1cccnc1)CC2
InChI	1/C20H21F2N3O/c21-16-9-15(10-17(22)11-16)20(26)24-19-14-3-6-25(7-4-14)18(19)8-13-2-1-5-23-12-13/h1-2,5,9-12,14,18-19H,3-4,6-8H2,(H,24,26)/p+1/fC20H22F2N3O/h24-25H/q+1
InChI_3D	1S/C20H21F2N3O/c21-16-9-15(10-17(22)11-16)20(26)24-19-14-3-6-25(7-4-14)18(19)8-13-2-1-5-23-12-13/h1-2,5,9-12,14,18-19H,3-4,6-8H2,(H,24,26)/p+1/t18-,19+/m0/s1
AuxInfo	1/1/N:1,2,13,14,6,15,16,20,3,4,5,7,9,17,8,10,11,19,18,12,25,26,21,23,22,24/E:(3,4)(6,7)(9,10)(16,17)(21,22)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNN+NOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d3s4;s2d7;s3d5;d4s5;s8;;;s13;s14;s13s14;s17;s18;s9s19;d6s7;s15s16s19;s12s18;d12;s10;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s23;s22;/rC:1.1127,5.7283,0;.771,4.7884,0;4.1539,.6825,0;4.4561,-1.0261,0;5.7847,.0898,0;2.1031,5.9004,0;2.4001,4.191,0;3.8096,-.2563,0;1.4097,4.0189,0;5.1382,.8595,0;5.4469,-.8569,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;.4589,1.4385,0;1.0639,3.0806,0;2.7518,5.1326,0;-.7521,2.1473,0;2.1826,.3376,0;2.4817,-1.3684,0;5.4784,1.7999,0;6.0901,-1.6226,0;.7917,6.1117,0;.2784,4.7029,0;3.8324,1.0654,0;4.284,-1.4955,0;6.2768,.1783,0;2.2739,6.3703,0;2.7193,3.8062,0;.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;-.7521,-1.1591,0;.629,-.4348,0;.9511,1.3507,0;1.5331,2.9077,0;.5948,3.2534,0;2.3541,.8073,0;-.7521,2.6473,0;
Duplicates	DB14854_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14854_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14854_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14854_p7.sdf