CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05351 (5404)

Formula C₁₆H₁₄F₃N₃O₂S

MW 369.37

InChIKey MJIHNNLFOKEZEW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 4.3809

PSA 87.08

MR 87.2392

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.75668

PM7_Total_Energy_ev -4876.17287

PM7_Electronic_Energy_ev -33747.14601

PM7_Dipole_Debye 2.28947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 336.02

PM7_COSMO_Volue_cubic_ang 402.85

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.930642594409024

OPENEYE_Name 2-[(~{R})-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1~{H}-benzimidazole

SMILES c1ccc2c(c1)nc([nH]2)S(=O)Cc3c(c(ccn3)OCC(F)(F)F)C

Canonical_SMILES O=[S@@](c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F

InChI 1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1

AuxInfo 1/1/N:13,1,2,3,4,5,6,14,15,7,8,9,11,10,12,16,22,23,24,17,18,19,20,21,25/E:(2,3)(4,5)(11,12)(17,18,19)(21,22)/F:13,2,1,4,3,5,6,14,15,7,9,8,11,10,12,16,22,23,24,17,19,18,20,21,25/E:(17,18,19)/rA:39cCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s7;;s7;s11;;s15;s6d11;s8d12;s9s12;;s10s15;s16;s16;s16;s12s14d20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s19;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.2959,3.9665,0;5.2907,3.9694,0;6.2909,2.2315,0;1.736,-.0013,0;1.736,1.0058,0;6.7909,3.0975,0;5.2857,2.2344,0;3.2858,.5022,0;6.7896,1.3647,0;4.7857,1.3683,0;8.2934,3.9592,0;8.7959,4.8238,0;4.7805,3.1033,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7858,-.3637,0;7.7909,3.0946,0;7.9313,5.3263,0;9.6605,4.3213,0;9.2984,5.6883,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.5478,4.3984,0;5.0433,4.4038,0;7.223,1.6141,0;6.3563,1.1153,0;7.039,.9313,0;5.2188,1.1183,0;4.3527,1.6183,0;8.7257,3.7079,0;7.8611,4.2104,0;2.8483,1.7923,0;

Duplicates DB05351

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05351.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05351.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05351.sdf

Formula	C₁₆H₁₄F₃N₃O₂S
MW	369.37
InChIKey	MJIHNNLFOKEZEW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	4.3809
PSA	87.08
MR	87.2392
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.75668
PM7_Total_Energy_ev	-4876.17287
PM7_Electronic_Energy_ev	-33747.14601
PM7_Dipole_Debye	2.28947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	336.02
PM7_COSMO_Volue_cubic_ang	402.85
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.930642594409024
OPENEYE_Name	2-[(~{R})-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)nc([nH]2)S(=O)Cc3c(c(ccn3)OCC(F)(F)F)C
Canonical_SMILES	O=[S@@](c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F
InChI	1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1
AuxInfo	1/1/N:13,1,2,3,4,5,6,14,15,7,8,9,11,10,12,16,22,23,24,17,18,19,20,21,25/E:(2,3)(4,5)(11,12)(17,18,19)(21,22)/F:13,2,1,4,3,5,6,14,15,7,9,8,11,10,12,16,22,23,24,17,19,18,20,21,25/E:(17,18,19)/rA:39cCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s7;;s7;s11;;s15;s6d11;s8d12;s9s12;;s10s15;s16;s16;s16;s12s14d20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s19;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.2959,3.9665,0;5.2907,3.9694,0;6.2909,2.2315,0;1.736,-.0013,0;1.736,1.0058,0;6.7909,3.0975,0;5.2857,2.2344,0;3.2858,.5022,0;6.7896,1.3647,0;4.7857,1.3683,0;8.2934,3.9592,0;8.7959,4.8238,0;4.7805,3.1033,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7858,-.3637,0;7.7909,3.0946,0;7.9313,5.3263,0;9.6605,4.3213,0;9.2984,5.6883,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.5478,4.3984,0;5.0433,4.4038,0;7.223,1.6141,0;6.3563,1.1153,0;7.039,.9313,0;5.2188,1.1183,0;4.3527,1.6183,0;8.7257,3.7079,0;7.8611,4.2104,0;2.8483,1.7923,0;
Duplicates	DB05351
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05351.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05351.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05351.sdf