CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187817 (102215)

Formula C₁₅H₁₃F₆N₃O₄S₂

MW 477.4

InChIKey OZBSSKGBKHOLGA-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.7497

PSA 145.01

MR 94.5132

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.55782

PM7_Total_Energy_ev -6905.68225

PM7_Electronic_Energy_ev -50551.82711

PM7_Dipole_Debye 3.04081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 366.64

PM7_COSMO_Volue_cubic_ang 466.78

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -5.426

PM7_Electronigativity_ev 5.426

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 3.6186671583087513

OPENEYE_Name ~{N}-[4-methyl-5-[[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]sulfamoyl]thiazol-2-yl]acetamide

SMILES c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)NS(=O)(=O)c2c(nc(s2)NC(=O)C)C

Canonical_SMILES CC(=O)Nc1nc(c(s1)S(=O)(=O)Nc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C

InChI 1/C15H13F6N3O4S2/c1-7-11(29-12(22-7)23-8(2)25)30(27,28)24-10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,24,26H,1-2H3,(H,22,23,25)/f/h23H

InChI_3D 1S/C15H13F6N3O4S2/c1-7-11(29-12(22-7)23-8(2)25)30(27,28)24-10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,24,26H,1-2H3,(H,22,23,25)

AuxInfo 1/1/N:11,12,1,2,3,4,7,10,5,6,8,9,13,14,15,23,24,25,26,27,28,16,18,17,19,22,20,21,29,30/E:(3,4)(5,6)(14,15)(16,17,18,19,20,21)(27,28)/F:m/E:m/CRV:30.6/rA:43nCCCCCCCCCCCCCCCNNNOOOOFFFFFFSSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7;s10;s5;s13;s13;s7d9;s6;s9s10;d10;;;s13;s14;s14;s14;s15;s15;s15;s8s9;s8s17d20d21;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s17;s18;s22;/rC:-2.04,4.9412,0;-3.737,4.5798,0;-1.8306,3.9581,0;-3.5276,3.5967,0;-2.9921,5.2471,0;-2.5734,3.2808,0;;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;-.5889,-.8082,0;3.4252,2.5453,0;-3.3566,6.9587,0;-2.3785,7.167,0;-3.5649,7.9368,0;1.0014,0,0;-2.2089,1.5692,0;2.2646,1.2597,0;1.7315,2.9076,0;-1.5663,.3094,0;-.949,2.2117,0;-4.3347,6.7505,0;-2.5868,8.1451,0;-2.1702,6.189,0;-1.4005,7.3753,0;-4.543,7.7285,0;-2.5868,8.1451,0;-3.7732,8.9149,0;.5007,1.5426,0;-1.2577,1.2606,0;-1.669,5.2765,0;-4.2123,4.7349,0;-1.3546,3.8052,0;-3.9,3.2631,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;3.2714,3.021,0;3.5791,2.0695,0;3.901,2.6992,0;-2.5803,1.2345,0;2.6357,.9246,0;-4.489,6.2749,0;

Duplicates ChEBI187817

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187817.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187817.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187817.sdf

Formula	C₁₅H₁₃F₆N₃O₄S₂
MW	477.4
InChIKey	OZBSSKGBKHOLGA-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.7497
PSA	145.01
MR	94.5132
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.55782
PM7_Total_Energy_ev	-6905.68225
PM7_Electronic_Energy_ev	-50551.82711
PM7_Dipole_Debye	3.04081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	366.64
PM7_COSMO_Volue_cubic_ang	466.78
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-5.426
PM7_Electronigativity_ev	5.426
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	3.6186671583087513
OPENEYE_Name	~{N}-[4-methyl-5-[[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]sulfamoyl]thiazol-2-yl]acetamide
SMILES	c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)NS(=O)(=O)c2c(nc(s2)NC(=O)C)C
Canonical_SMILES	CC(=O)Nc1nc(c(s1)S(=O)(=O)Nc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C
InChI	1/C15H13F6N3O4S2/c1-7-11(29-12(22-7)23-8(2)25)30(27,28)24-10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,24,26H,1-2H3,(H,22,23,25)/f/h23H
InChI_3D	1S/C15H13F6N3O4S2/c1-7-11(29-12(22-7)23-8(2)25)30(27,28)24-10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,24,26H,1-2H3,(H,22,23,25)
AuxInfo	1/1/N:11,12,1,2,3,4,7,10,5,6,8,9,13,14,15,23,24,25,26,27,28,16,18,17,19,22,20,21,29,30/E:(3,4)(5,6)(14,15)(16,17,18,19,20,21)(27,28)/F:m/E:m/CRV:30.6/rA:43nCCCCCCCCCCCCCCCNNNOOOOFFFFFFSSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7;s10;s5;s13;s13;s7d9;s6;s9s10;d10;;;s13;s14;s14;s14;s15;s15;s15;s8s9;s8s17d20d21;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s17;s18;s22;/rC:-2.04,4.9412,0;-3.737,4.5798,0;-1.8306,3.9581,0;-3.5276,3.5967,0;-2.9921,5.2471,0;-2.5734,3.2808,0;;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;-.5889,-.8082,0;3.4252,2.5453,0;-3.3566,6.9587,0;-2.3785,7.167,0;-3.5649,7.9368,0;1.0014,0,0;-2.2089,1.5692,0;2.2646,1.2597,0;1.7315,2.9076,0;-1.5663,.3094,0;-.949,2.2117,0;-4.3347,6.7505,0;-2.5868,8.1451,0;-2.1702,6.189,0;-1.4005,7.3753,0;-4.543,7.7285,0;-2.5868,8.1451,0;-3.7732,8.9149,0;.5007,1.5426,0;-1.2577,1.2606,0;-1.669,5.2765,0;-4.2123,4.7349,0;-1.3546,3.8052,0;-3.9,3.2631,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;3.2714,3.021,0;3.5791,2.0695,0;3.901,2.6992,0;-2.5803,1.2345,0;2.6357,.9246,0;-4.489,6.2749,0;
Duplicates	ChEBI187817
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187817.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187817.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187817.sdf