CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110908_t1 (11809)

Formula C₁₇H₁₈F₃N₆O₇S₂

MW 539.48

InChIKey JEERMCSUADJDSV-KCSZJKHNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 13

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.31

logP 1.2331

PSA 221.54

MR 123.151

ABS 0.11

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.63352

PM7_Total_Energy_ev -7264.32425

PM7_Electronic_Energy_ev -58427.32536

PM7_Dipole_Debye 12.40444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.518

PM7_LUMO_Energy_ev 1.259

PM7_COSMO_Area_square_ang 456.88

PM7_COSMO_Volue_cubic_ang 543.68

PM7_Electron_Affinity_ev -1.259

PM7_Ionization_Energy_ev 5.518

PM7_Energy_Gap_ev 6.777

PM7_Global_Hardness_ev 3.3885

PM7_Global_Softness_ev 0.29511583296443855

PM7_Chemical_Potential_ev -2.1295

PM7_Electronigativity_ev 2.1295

PM7_Back_Donation_Energy_ev -0.847125

PM7_Electrophilicity_ev 0.6691412498155526

OPENEYE_Name (2~{R},3~{R},6~{E},8~{S})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]imino-5-oxo-2-propylsulfonyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate

SMILES c1c(nc(s1)N)C(=NOCC(F)(F)F)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)CCC)C(=O)[O-]

Canonical_SMILES CCCS(=O)(=O)[C@@H]1CN2N([C@@H]1C(=O)O)C(=O)/C(=N/C(=O)/C(=N/OCC(F)(F)F)/c1csc(n1)N)/C2

InChI 1/C17H19F3N6O7S2/c1-2-3-35(31,32)10-5-25-4-8(14(28)26(25)12(10)15(29)30)22-13(27)11(9-6-34-16(21)23-9)24-33-7-17(18,19)20/h6,10,12H,2-5,7H2,1H3,(H2,21,23)(H,29,30)/p-1/fC17H18F3N6O7S2/h21H2/q-1

InChI_3D 1S/C17H19F3N6O7S2/c1-2-3-35(31,32)10-5-25-4-8(14(28)26(25)12(10)15(29)30)22-13(27)11(9-6-34-16(21)23-9)24-33-7-17(18,19)20/h6,10,12H,2-5,7H2,1H3,(H2,21,23)(H,29,30)/b22-8+,24-11+/t10-,12+/m1/s1

AuxInfo 1/1/N:13,14,16,11,10,1,15,12,2,5,7,4,9,6,8,3,17,31,32,33,22,23,18,19,21,20,26,24,25,29,27,28,30,34,35/E:(18,19,20)(29,30)(31,32)/F:m/E:m/CRV:35.6/rA:53cCCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OFFFSSHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;;s6s11;;s13;;s14;s15;s2d3;w7;s4s6;s10s11s20;s3;s9w12;d6;d8;d9;;;s8;s15s19;s17;s17;s17;s1s3;s5s16d27d28;s1;s4;s5;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s22;s22;/rC:-7.0597,1.8986,0;-6.0664,1.7828,0;-6.388,3.3724,0;-.5952,-.8105,0;;-2.5043,-.7942,0;-5.5752,.9118,0;-1.3151,-2.4056,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;3.5459,3.1606,0;2.7994,2.4952,0;-6.1013,-1.6811,0;2.0529,1.8298,0;-6.61,-2.5421,0;-5.6511,2.694,0;-6.0838,.0508,0;-1.5501,-.4949,0;-1.54,.5051,0;-6.2735,4.3658,0;-4.0839,.0307,0;-2.8229,-1.7421,0;-2.3101,-2.5051,0;-4.0665,1.7626,0;1.9718,.4179,0;.641,1.9109,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-5.749,-3.0508,0;-7.4709,-2.0334,0;-7.1187,-3.403,0;-7.2625,2.8781,0;1.3064,1.1644,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3699,-.3364,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;3.2132,3.5339,0;3.8785,2.7874,0;3.9191,3.4933,0;2.4667,2.8685,0;3.1321,2.122,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;1.7202,2.2031,0;2.3856,1.4566,0;-6.675,4.6638,0;-5.8147,4.5646,0;

Duplicates CHEMBL110908_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110908_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110908_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110908_t1.sdf

Formula	C₁₇H₁₈F₃N₆O₇S₂
MW	539.48
InChIKey	JEERMCSUADJDSV-KCSZJKHNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	13
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.31
logP	1.2331
PSA	221.54
MR	123.151
ABS	0.11
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.63352
PM7_Total_Energy_ev	-7264.32425
PM7_Electronic_Energy_ev	-58427.32536
PM7_Dipole_Debye	12.40444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.518
PM7_LUMO_Energy_ev	1.259
PM7_COSMO_Area_square_ang	456.88
PM7_COSMO_Volue_cubic_ang	543.68
PM7_Electron_Affinity_ev	-1.259
PM7_Ionization_Energy_ev	5.518
PM7_Energy_Gap_ev	6.777
PM7_Global_Hardness_ev	3.3885
PM7_Global_Softness_ev	0.29511583296443855
PM7_Chemical_Potential_ev	-2.1295
PM7_Electronigativity_ev	2.1295
PM7_Back_Donation_Energy_ev	-0.847125
PM7_Electrophilicity_ev	0.6691412498155526
OPENEYE_Name	(2~{R},3~{R},6~{E},8~{S})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]imino-5-oxo-2-propylsulfonyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	c1c(nc(s1)N)C(=NOCC(F)(F)F)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)CCC)C(=O)[O-]
Canonical_SMILES	CCCS(=O)(=O)[C@@H]1CN2N([C@@H]1C(=O)O)C(=O)/C(=N/C(=O)/C(=N/OCC(F)(F)F)/c1csc(n1)N)/C2
InChI	1/C17H19F3N6O7S2/c1-2-3-35(31,32)10-5-25-4-8(14(28)26(25)12(10)15(29)30)22-13(27)11(9-6-34-16(21)23-9)24-33-7-17(18,19)20/h6,10,12H,2-5,7H2,1H3,(H2,21,23)(H,29,30)/p-1/fC17H18F3N6O7S2/h21H2/q-1
InChI_3D	1S/C17H19F3N6O7S2/c1-2-3-35(31,32)10-5-25-4-8(14(28)26(25)12(10)15(29)30)22-13(27)11(9-6-34-16(21)23-9)24-33-7-17(18,19)20/h6,10,12H,2-5,7H2,1H3,(H2,21,23)(H,29,30)/b22-8+,24-11+/t10-,12+/m1/s1
AuxInfo	1/1/N:13,14,16,11,10,1,15,12,2,5,7,4,9,6,8,3,17,31,32,33,22,23,18,19,21,20,26,24,25,29,27,28,30,34,35/E:(18,19,20)(29,30)(31,32)/F:m/E:m/CRV:35.6/rA:53cCCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OFFFSSHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;;s6s11;;s13;;s14;s15;s2d3;w7;s4s6;s10s11s20;s3;s9w12;d6;d8;d9;;;s8;s15s19;s17;s17;s17;s1s3;s5s16d27d28;s1;s4;s5;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s22;s22;/rC:-7.0597,1.8986,0;-6.0664,1.7828,0;-6.388,3.3724,0;-.5952,-.8105,0;;-2.5043,-.7942,0;-5.5752,.9118,0;-1.3151,-2.4056,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;3.5459,3.1606,0;2.7994,2.4952,0;-6.1013,-1.6811,0;2.0529,1.8298,0;-6.61,-2.5421,0;-5.6511,2.694,0;-6.0838,.0508,0;-1.5501,-.4949,0;-1.54,.5051,0;-6.2735,4.3658,0;-4.0839,.0307,0;-2.8229,-1.7421,0;-2.3101,-2.5051,0;-4.0665,1.7626,0;1.9718,.4179,0;.641,1.9109,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-5.749,-3.0508,0;-7.4709,-2.0334,0;-7.1187,-3.403,0;-7.2625,2.8781,0;1.3064,1.1644,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3699,-.3364,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;3.2132,3.5339,0;3.8785,2.7874,0;3.9191,3.4933,0;2.4667,2.8685,0;3.1321,2.122,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;1.7202,2.2031,0;2.3856,1.4566,0;-6.675,4.6638,0;-5.8147,4.5646,0;
Duplicates	CHEMBL110908_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110908_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110908_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110908_t1.sdf