CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110908_t0 (11808)

Formula C₁₇H₁₉F₃N₆O₇S₂

MW 540.49

InChIKey DNJWXQZJKCUIPA-LRUMQUDKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.24

logP 1.6156

PSA 221.21

MR 121.794

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.4972

PM7_Total_Energy_ev -7275.97741

PM7_Electronic_Energy_ev -57598.05954

PM7_Dipole_Debye 7.36929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -1.403

PM7_COSMO_Area_square_ang 479.04

PM7_COSMO_Volue_cubic_ang 541.94

PM7_Electron_Affinity_ev 1.403

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 3.543035276890309

OPENEYE_Name (2~{S},8~{S})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-oxo-6-propylsulfonyl-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

SMILES c1c(nc(s1)N)C(=NOCC(F)(F)F)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)CCC)C(=O)O

Canonical_SMILES CCCS(=O)(=O)C1=C(C(=O)O)N2N(C1)C[C@@H](C2=O)NC(=O)/C(=N/OCC(F)(F)F)/c1csc(n1)N

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/h6,8H,2-5,7H2,1H3,(H2,21,23)(H,22,27)(H,29,30)/f/h22,29H,21H2

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/h6,8H,2-5,7H2,1H3,(H2,21,23)(H,22,27)(H,29,30)/b24-11+/t8-/m0/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:13,14,16,11,10,1,15,12,2,5,7,4,9,6,8,3,17,31,32,33,22,23,18,19,21,20,26,24,29,25,27,28,30,34,35/E:(18,19,20)(31,32)/CRV:35.6/rA:54cCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFFFSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;;s6s11;;s13;;s14;s15;s2d3;w7;s4s6;s10s11s20;s3;s9s12;d6;d8;d9;;;s8;s15s19;s17;s17;s17;s1s3;s5s16d27d28;s1;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s22;s22;s23;s29;/rC:7.8486,1.7643,0;7.0358,1.1816,0;8.3434,.2221,0;.5797,-.8148,0;;2.4888,-.8311,0;6.0864,1.4954,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;-3.9998,.0403,0;-2.9998,.0302,0;4.7309,3.7676,0;-1.9999,.0201,0;4.5279,4.7468,0;7.3418,.2281,0;5.8834,2.4746,0;1.5339,-.5155,0;1.544,.4845,0;8.9271,-.5898,0;4.3904,1.1438,0;2.793,-1.7837,0;-.7191,-1.9607,0;5.5429,-.1491,0;-1.01,-.9899,0;-.9899,1.01,0;.9227,-2.5125,0;4.9339,2.7884,0;3.5487,4.5438,0;5.5071,4.9498,0;4.3249,5.7259,0;8.6577,1.1761,0;-.9999,.0101,0;7.8503,2.2643,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;-4.0048,-.4597,0;-3.9948,.5403,0;-4.4998,.0453,0;-2.9948,.5302,0;-3.0049,-.4698,0;5.2205,3.8691,0;4.2413,3.6661,0;-1.9949,.5201,0;-2.0049,-.4798,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL110908_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110908_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110908_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110908_t0.sdf

Formula	C₁₇H₁₉F₃N₆O₇S₂
MW	540.49
InChIKey	DNJWXQZJKCUIPA-LRUMQUDKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.24
logP	1.6156
PSA	221.21
MR	121.794
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.4972
PM7_Total_Energy_ev	-7275.97741
PM7_Electronic_Energy_ev	-57598.05954
PM7_Dipole_Debye	7.36929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-1.403
PM7_COSMO_Area_square_ang	479.04
PM7_COSMO_Volue_cubic_ang	541.94
PM7_Electron_Affinity_ev	1.403
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	3.543035276890309
OPENEYE_Name	(2~{S},8~{S})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-3-oxo-6-propylsulfonyl-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILES	c1c(nc(s1)N)C(=NOCC(F)(F)F)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)CCC)C(=O)O
Canonical_SMILES	CCCS(=O)(=O)C1=C(C(=O)O)N2N(C1)C[C@@H](C2=O)NC(=O)/C(=N/OCC(F)(F)F)/c1csc(n1)N
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/h6,8H,2-5,7H2,1H3,(H2,21,23)(H,22,27)(H,29,30)/f/h22,29H,21H2
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/h6,8H,2-5,7H2,1H3,(H2,21,23)(H,22,27)(H,29,30)/b24-11+/t8-/m0/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:13,14,16,11,10,1,15,12,2,5,7,4,9,6,8,3,17,31,32,33,22,23,18,19,21,20,26,24,29,25,27,28,30,34,35/E:(18,19,20)(31,32)/CRV:35.6/rA:54cCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFFFSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;;s6s11;;s13;;s14;s15;s2d3;w7;s4s6;s10s11s20;s3;s9s12;d6;d8;d9;;;s8;s15s19;s17;s17;s17;s1s3;s5s16d27d28;s1;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s22;s22;s23;s29;/rC:7.8486,1.7643,0;7.0358,1.1816,0;8.3434,.2221,0;.5797,-.8148,0;;2.4888,-.8311,0;6.0864,1.4954,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;-3.9998,.0403,0;-2.9998,.0302,0;4.7309,3.7676,0;-1.9999,.0201,0;4.5279,4.7468,0;7.3418,.2281,0;5.8834,2.4746,0;1.5339,-.5155,0;1.544,.4845,0;8.9271,-.5898,0;4.3904,1.1438,0;2.793,-1.7837,0;-.7191,-1.9607,0;5.5429,-.1491,0;-1.01,-.9899,0;-.9899,1.01,0;.9227,-2.5125,0;4.9339,2.7884,0;3.5487,4.5438,0;5.5071,4.9498,0;4.3249,5.7259,0;8.6577,1.1761,0;-.9999,.0101,0;7.8503,2.2643,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;-4.0048,-.4597,0;-3.9948,.5403,0;-4.4998,.0453,0;-2.9948,.5302,0;-3.0049,-.4698,0;5.2205,3.8691,0;4.2413,3.6661,0;-1.9949,.5201,0;-2.0049,-.4798,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL110908_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110908_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110908_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110908_t0.sdf