CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15079_p0 (12221)

Formula C₁₅H₁₆F₃N₅O₄S

MW 419.38

InChIKey YBZSGIWIPOUSHY-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.8309

PSA 154.89

MR 93.4558

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.39879

PM7_Total_Energy_ev -5744.66218

PM7_Electronic_Energy_ev -38594.18906

PM7_Dipole_Debye 7.27673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev -1.573

PM7_COSMO_Area_square_ang 401.92

PM7_COSMO_Volue_cubic_ang 437.53

PM7_Electron_Affinity_ev 1.573

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -5.5065

PM7_Electronigativity_ev 5.5065

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.854270020338121

OPENEYE_Name 2-amino-~{N}-[2-[methyl-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]amino]-2-oxo-ethyl]acetamide

SMILES c1cc(cc2c1nc(s2)NC(=O)CN(C(=O)CNC(=O)CN)C)OC(F)(F)F

Canonical_SMILES NCC(=O)NCC(=O)N(CC(=O)Nc1nc2c(s1)cc(cc2)OC(F)(F)F)C

InChI 1/C15H16F3N5O4S/c1-23(13(26)6-20-11(24)5-19)7-12(25)22-14-21-9-3-2-8(4-10(9)28-14)27-15(16,17)18/h2-4H,5-7,19H2,1H3,(H,20,24)(H,21,22,25)/f/h20,22H

InChI_3D 1S/C15H16F3N5O4S/c1-23(13(26)6-20-11(24)5-19)7-12(25)22-14-21-9-3-2-8(4-10(9)28-14)27-15(16,17)18/h2-4H,5-7,19H2,1H3,(H,20,24)(H,21,22,25)

AuxInfo 1/1/N:11,2,1,3,13,14,12,5,4,6,9,8,10,7,15,25,26,27,17,19,16,18,20,22,21,23,24,28/E:(16,17,18)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNNOOOOFFFSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;;s8;s9;s10;;s4d7;s13;s7s8;s9s14;s10s11s12;d8;d9;d10;s5s15;s15;s15;s15;s6s7;s1;s2;s3;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s19;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.7859,-.3636,0;9.786,-2.0954,0;7.2859,-1.2295,0;7.2858,.5025,0;5.7859,-.3636,0;10.786,-2.0953,0;8.2859,-1.2295,0;-2.3827,1.3738,0;2.6938,-.3125,0;11.786,-2.0953,0;4.2858,.5024,0;9.2859,-1.2294,0;6.7859,-.3635,0;4.2859,-1.2297,0;9.286,-2.9615,0;6.786,-2.0956,0;-1.5181,1.8763,0;-1.8801,.5092,0;-2.8852,2.2383,0;-3.2472,.8712,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;7.7188,.2526,0;6.8528,.7525,0;7.5358,.9356,0;5.7859,-.8636,0;5.7858,.1364,0;10.786,-2.5953,0;10.7859,-1.5953,0;8.2859,-1.7295,0;8.2859,-.7295,0;12.036,-2.5283,0;12.0359,-1.6623,0;4.5358,.9354,0;9.5359,-.7964,0;

Duplicates DB15079_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15079_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15079_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15079_p0.sdf

Formula	C₁₅H₁₆F₃N₅O₄S
MW	419.38
InChIKey	YBZSGIWIPOUSHY-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.8309
PSA	154.89
MR	93.4558
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.39879
PM7_Total_Energy_ev	-5744.66218
PM7_Electronic_Energy_ev	-38594.18906
PM7_Dipole_Debye	7.27673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	-1.573
PM7_COSMO_Area_square_ang	401.92
PM7_COSMO_Volue_cubic_ang	437.53
PM7_Electron_Affinity_ev	1.573
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-5.5065
PM7_Electronigativity_ev	5.5065
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.854270020338121
OPENEYE_Name	2-amino-~{N}-[2-[methyl-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]amino]-2-oxo-ethyl]acetamide
SMILES	c1cc(cc2c1nc(s2)NC(=O)CN(C(=O)CNC(=O)CN)C)OC(F)(F)F
Canonical_SMILES	NCC(=O)NCC(=O)N(CC(=O)Nc1nc2c(s1)cc(cc2)OC(F)(F)F)C
InChI	1/C15H16F3N5O4S/c1-23(13(26)6-20-11(24)5-19)7-12(25)22-14-21-9-3-2-8(4-10(9)28-14)27-15(16,17)18/h2-4H,5-7,19H2,1H3,(H,20,24)(H,21,22,25)/f/h20,22H
InChI_3D	1S/C15H16F3N5O4S/c1-23(13(26)6-20-11(24)5-19)7-12(25)22-14-21-9-3-2-8(4-10(9)28-14)27-15(16,17)18/h2-4H,5-7,19H2,1H3,(H,20,24)(H,21,22,25)
AuxInfo	1/1/N:11,2,1,3,13,14,12,5,4,6,9,8,10,7,15,25,26,27,17,19,16,18,20,22,21,23,24,28/E:(16,17,18)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNNOOOOFFFSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;;s8;s9;s10;;s4d7;s13;s7s8;s9s14;s10s11s12;d8;d9;d10;s5s15;s15;s15;s15;s6s7;s1;s2;s3;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s19;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.7859,-.3636,0;9.786,-2.0954,0;7.2859,-1.2295,0;7.2858,.5025,0;5.7859,-.3636,0;10.786,-2.0953,0;8.2859,-1.2295,0;-2.3827,1.3738,0;2.6938,-.3125,0;11.786,-2.0953,0;4.2858,.5024,0;9.2859,-1.2294,0;6.7859,-.3635,0;4.2859,-1.2297,0;9.286,-2.9615,0;6.786,-2.0956,0;-1.5181,1.8763,0;-1.8801,.5092,0;-2.8852,2.2383,0;-3.2472,.8712,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;7.7188,.2526,0;6.8528,.7525,0;7.5358,.9356,0;5.7859,-.8636,0;5.7858,.1364,0;10.786,-2.5953,0;10.7859,-1.5953,0;8.2859,-1.7295,0;8.2859,-.7295,0;12.036,-2.5283,0;12.0359,-1.6623,0;4.5358,.9354,0;9.5359,-.7964,0;
Duplicates	DB15079_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15079_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15079_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15079_p0.sdf