CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15079_p7 (12222)

Formula C₁₅H₁₇F₃N₅O₄S

MW 420.39

InChIKey YBZSGIWIPOUSHY-KWOODNTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 0.4138

PSA 156.51

MR 94.7135

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.24362

PM7_Total_Energy_ev -5752.11473

PM7_Electronic_Energy_ev -42280.50028

PM7_Dipole_Debye 7.8492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.176

PM7_LUMO_Energy_ev -4.266

PM7_COSMO_Area_square_ang 366.25

PM7_COSMO_Volue_cubic_ang 435.06

PM7_Electron_Affinity_ev 4.266

PM7_Ionization_Energy_ev 12.176

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -8.221

PM7_Electronigativity_ev 8.221

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 8.54422768647282

OPENEYE_Name [2-[[2-[methyl-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium

SMILES c1cc(cc2c1nc(s2)NC(=O)CN(C(=O)CNC(=O)C[NH3+])C)OC(F)(F)F

Canonical_SMILES [NH3+]CC(=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)/p+1/fC15H17F3N5O4S/h19-20,22H/q+1

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)/p+1

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:45nCCCCCCCCCCCCCCCNN+NNNOOOOFFFSHHHHHHHHHHHHHHHHH/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;s17;/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;11.786,-2.5953,0;11.7859,-1.5953,0;4.5358,.9354,0;9.5359,-.7964,0;12.286,-2.0952,0;

Duplicates DB15079_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15079_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15079_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15079_p7.sdf

Formula	C₁₅H₁₇F₃N₅O₄S
MW	420.39
InChIKey	YBZSGIWIPOUSHY-KWOODNTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	0.4138
PSA	156.51
MR	94.7135
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.24362
PM7_Total_Energy_ev	-5752.11473
PM7_Electronic_Energy_ev	-42280.50028
PM7_Dipole_Debye	7.8492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.176
PM7_LUMO_Energy_ev	-4.266
PM7_COSMO_Area_square_ang	366.25
PM7_COSMO_Volue_cubic_ang	435.06
PM7_Electron_Affinity_ev	4.266
PM7_Ionization_Energy_ev	12.176
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-8.221
PM7_Electronigativity_ev	8.221
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	8.54422768647282
OPENEYE_Name	[2-[[2-[methyl-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium
SMILES	c1cc(cc2c1nc(s2)NC(=O)CN(C(=O)CNC(=O)C[NH3+])C)OC(F)(F)F
Canonical_SMILES	[NH3+]CC(=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)/p+1/fC15H17F3N5O4S/h19-20,22H/q+1
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)/p+1
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:45nCCCCCCCCCCCCCCCNN+NNNOOOOFFFSHHHHHHHHHHHHHHHHH/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;s17;/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;11.786,-2.5953,0;11.7859,-1.5953,0;4.5358,.9354,0;9.5359,-.7964,0;12.286,-2.0952,0;
Duplicates	DB15079_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15079_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15079_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15079_p7.sdf