CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11633 (9335)

Formula C₂₂H₁₇F₂N₅OS

MW 437.47

InChIKey DDFOUSQFMYRUQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.24298

PSA 115.86

MR 111.463

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.76902

PM7_Total_Energy_ev -5263.14421

PM7_Electronic_Energy_ev -43004.27868

PM7_Dipole_Debye 9.41962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev -1.569

PM7_COSMO_Area_square_ang 406.26

PM7_COSMO_Volue_cubic_ang 497.91

PM7_Electron_Affinity_ev 1.569

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -5.5875

PM7_Electronigativity_ev 5.5875

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 3.884553471444569

OPENEYE_Name 4-[2-[(1~{R},2~{R})-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]thiazol-4-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2csc(n2)C(C)C(c3cc(ccc3F)F)(Cn4cncn4)O

Canonical_SMILES N#Cc1ccc(cc1)c1csc(n1)[C@@H]([C@@](c1cc(F)ccc1F)(Cn1cncn1)O)C

InChI 1/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3

InChI_3D 1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1

AuxInfo 1/0/N:19,2,3,4,5,6,7,8,1,9,20,10,11,21,12,13,15,14,16,17,18,22,29,30,23,24,25,26,27,28,31/E:(2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFSHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;;;s1s2d3;s4d5;s8;s6d8;s7d14;d9s13;;;;s18s19;s14s20s21;t1;s10d11;d10;s17d18;s11s20s25;s22;s15;s16;s9s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s28;/rC:-2.3616,-3.2414,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;6.8561,1.7032,0;6.6487,.7196,0;5.1584,2.0611,0;-.3065,.9519,0;4.8506,-2.679,0;3.3139,-2.1736,0;-1.7727,-2.4331,0;-.5889,-.8082,0;4.951,1.0776,0;6.1099,2.369,0;5.6951,.4018,0;;1.3131,.9519,0;2.6704,2.4419,0;3.5937,-.4125,0;2.9782,1.4905,0;3.2859,.539,0;-2.9504,-4.0496,0;3.8972,-2.9858,0;4.8558,-1.6775,0;1.0014,0,0;3.9014,-1.3639,0;2.3345,.2313,0;6.3162,3.3474,0;5.4887,-.5767,0;.5007,1.5426,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;7.3311,1.8591,0;7.0218,.3867,0;4.7868,2.3956,0;-.7821,1.1062,0;5.2539,-2.9746,0;2.8139,-2.1724,0;2.1947,2.2881,0;3.1461,2.5958,0;2.5165,2.9177,0;4.0694,-.2586,0;3.1179,-.5663,0;3.4539,1.6443,0;2.2298,-.2577,0;

Duplicates DB11633

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11633.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11633.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11633.sdf

Formula	C₂₂H₁₇F₂N₅OS
MW	437.47
InChIKey	DDFOUSQFMYRUQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.24298
PSA	115.86
MR	111.463
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.76902
PM7_Total_Energy_ev	-5263.14421
PM7_Electronic_Energy_ev	-43004.27868
PM7_Dipole_Debye	9.41962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	-1.569
PM7_COSMO_Area_square_ang	406.26
PM7_COSMO_Volue_cubic_ang	497.91
PM7_Electron_Affinity_ev	1.569
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-5.5875
PM7_Electronigativity_ev	5.5875
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	3.884553471444569
OPENEYE_Name	4-[2-[(1~{R},2~{R})-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]thiazol-4-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2csc(n2)C(C)C(c3cc(ccc3F)F)(Cn4cncn4)O
Canonical_SMILES	N#Cc1ccc(cc1)c1csc(n1)[C@@H]([C@@](c1cc(F)ccc1F)(Cn1cncn1)O)C
InChI	1/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3
InChI_3D	1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1
AuxInfo	1/0/N:19,2,3,4,5,6,7,8,1,9,20,10,11,21,12,13,15,14,16,17,18,22,29,30,23,24,25,26,27,28,31/E:(2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFSHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;;;s1s2d3;s4d5;s8;s6d8;s7d14;d9s13;;;;s18s19;s14s20s21;t1;s10d11;d10;s17d18;s11s20s25;s22;s15;s16;s9s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s28;/rC:-2.3616,-3.2414,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;6.8561,1.7032,0;6.6487,.7196,0;5.1584,2.0611,0;-.3065,.9519,0;4.8506,-2.679,0;3.3139,-2.1736,0;-1.7727,-2.4331,0;-.5889,-.8082,0;4.951,1.0776,0;6.1099,2.369,0;5.6951,.4018,0;;1.3131,.9519,0;2.6704,2.4419,0;3.5937,-.4125,0;2.9782,1.4905,0;3.2859,.539,0;-2.9504,-4.0496,0;3.8972,-2.9858,0;4.8558,-1.6775,0;1.0014,0,0;3.9014,-1.3639,0;2.3345,.2313,0;6.3162,3.3474,0;5.4887,-.5767,0;.5007,1.5426,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;7.3311,1.8591,0;7.0218,.3867,0;4.7868,2.3956,0;-.7821,1.1062,0;5.2539,-2.9746,0;2.8139,-2.1724,0;2.1947,2.2881,0;3.1461,2.5958,0;2.5165,2.9177,0;4.0694,-.2586,0;3.1179,-.5663,0;3.4539,1.6443,0;2.2298,-.2577,0;
Duplicates	DB11633
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11633.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11633.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11633.sdf