CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189571 (2531662)

Formula C₁₆H₁₈F₃N₃O₄S

MW 405.4

InChIKey VYQDOPQZKLHMPQ-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.4433

PSA 128.79

MR 93.1889

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.07655

PM7_Total_Energy_ev -5521.28686

PM7_Electronic_Energy_ev -35052.24796

PM7_Dipole_Debye 3.66886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 408.13

PM7_COSMO_Volue_cubic_ang 436.59

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -5.329

PM7_Electronigativity_ev 5.329

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 3.6157678889737714

OPENEYE_Name 8-(hydroxyamino)-8-oxo-~{N}-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]octanamide

SMILES c1cc(cc2c1nc(s2)NC(=O)CCCCCCC(=O)NO)OC(F)(F)F

Canonical_SMILES ONC(=O)CCCCCCC(=O)Nc1nc2c(s1)cc(cc2)OC(F)(F)F

InChI 1/C16H18F3N3O4S/c17-16(18,19)26-10-7-8-11-12(9-10)27-15(20-11)21-13(23)5-3-1-2-4-6-14(24)22-25/h7-9,25H,1-6H2,(H,22,24)(H,20,21,23)/f/h21-22H

InChI_3D 1S/C16H18F3N3O4S/c17-16(18,19)26-10-7-8-11-12(9-10)27-15(20-11)21-13(23)5-3-1-2-4-6-14(24)22-25/h7-9,25H,1-6H2,(H,22,24)(H,20,21,23)

AuxInfo 1/1/N:14,15,12,13,10,11,2,1,3,5,4,6,8,9,7,16,24,25,26,17,18,19,20,21,22,23,27/E:(17,18,19)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCNNNOOOOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s8;s9;s10;s11;s12;s13s14;;s4d7;s7s8;s9;d8;d9;s19;s5s16;s16;s16;s16;s6s7;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s22;/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;4.7857,1.3684,0;11.7857,1.3688,0;5.7857,1.3685,0;10.7857,1.3688,0;6.7857,1.3685,0;9.7857,1.3687,0;7.7857,1.3686,0;8.7857,1.3686,0;-2.3827,1.3738,0;2.6938,-.3125,0;4.2858,.5024,0;12.2857,2.2349,0;4.2857,2.2344,0;12.2858,.5028,0;13.2857,2.2349,0;-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;5.7857,1.8685,0;5.7858,.8685,0;10.7858,.8688,0;10.7857,1.8688,0;6.7857,1.8685,0;6.7858,.8685,0;9.7858,.8687,0;9.7857,1.8687,0;7.7857,1.8686,0;7.7858,.8686,0;8.7858,.8686,0;8.7857,1.8686,0;4.5358,.0694,0;12.0357,2.6679,0;13.5357,2.668,0;

Duplicates CHEMBL5189571

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189571.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189571.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189571.sdf

Formula	C₁₆H₁₈F₃N₃O₄S
MW	405.4
InChIKey	VYQDOPQZKLHMPQ-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.4433
PSA	128.79
MR	93.1889
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.07655
PM7_Total_Energy_ev	-5521.28686
PM7_Electronic_Energy_ev	-35052.24796
PM7_Dipole_Debye	3.66886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	408.13
PM7_COSMO_Volue_cubic_ang	436.59
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-5.329
PM7_Electronigativity_ev	5.329
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	3.6157678889737714
OPENEYE_Name	8-(hydroxyamino)-8-oxo-~{N}-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]octanamide
SMILES	c1cc(cc2c1nc(s2)NC(=O)CCCCCCC(=O)NO)OC(F)(F)F
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Nc1nc2c(s1)cc(cc2)OC(F)(F)F
InChI	1/C16H18F3N3O4S/c17-16(18,19)26-10-7-8-11-12(9-10)27-15(20-11)21-13(23)5-3-1-2-4-6-14(24)22-25/h7-9,25H,1-6H2,(H,22,24)(H,20,21,23)/f/h21-22H
InChI_3D	1S/C16H18F3N3O4S/c17-16(18,19)26-10-7-8-11-12(9-10)27-15(20-11)21-13(23)5-3-1-2-4-6-14(24)22-25/h7-9,25H,1-6H2,(H,22,24)(H,20,21,23)
AuxInfo	1/1/N:14,15,12,13,10,11,2,1,3,5,4,6,8,9,7,16,24,25,26,17,18,19,20,21,22,23,27/E:(17,18,19)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCNNNOOOOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s8;s9;s10;s11;s12;s13s14;;s4d7;s7s8;s9;d8;d9;s19;s5s16;s16;s16;s16;s6s7;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s22;/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;4.7857,1.3684,0;11.7857,1.3688,0;5.7857,1.3685,0;10.7857,1.3688,0;6.7857,1.3685,0;9.7857,1.3687,0;7.7857,1.3686,0;8.7857,1.3686,0;-2.3827,1.3738,0;2.6938,-.3125,0;4.2858,.5024,0;12.2857,2.2349,0;4.2857,2.2344,0;12.2858,.5028,0;13.2857,2.2349,0;-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;5.7857,1.8685,0;5.7858,.8685,0;10.7858,.8688,0;10.7857,1.8688,0;6.7857,1.8685,0;6.7858,.8685,0;9.7858,.8687,0;9.7857,1.8687,0;7.7857,1.8686,0;7.7858,.8686,0;8.7858,.8686,0;8.7857,1.8686,0;4.5358,.0694,0;12.0357,2.6679,0;13.5357,2.668,0;
Duplicates	CHEMBL5189571
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189571.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189571.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189571.sdf