CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111397_t0 (12412)

Formula C₁₆H₁₉FN₆O₇S₂

MW 490.48

InChIKey MYWMPFVHCIPYEU-LCPRWNSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 6

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 1

XLogP3 0

XLogP -0.87

logP 0.6327

PSA 221.21

MR 116.847

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.56783

PM7_Total_Energy_ev -6221.04351

PM7_Electronic_Energy_ev -49236.24972

PM7_Dipole_Debye 8.57089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 450.52

PM7_COSMO_Volue_cubic_ang 502.71

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 3.4311980702224605

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

SMILES c1c(nc(s1)N)C(=NOCCCF)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)C)C(=O)O

Canonical_SMILES FCCCO/N=C(c1csc(n1)N)/C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)S(=O)(=O)C)C(=O)O

InChI 1/C16H19FN6O7S2/c1-32(28,29)10-6-22-5-8(14(25)23(22)12(10)15(26)27)19-13(24)11(21-30-4-2-3-17)9-7-31-16(18)20-9/h7-8H,2-6H2,1H3,(H2,18,20)(H,19,24)(H,26,27)/f/h19,26H,18H2

InChI_3D 1S/C16H19FN6O7S2/c1-32(28,29)10-6-22-5-8(14(25)23(22)12(10)15(26)27)19-13(24)11(21-30-4-2-3-17)9-7-31-16(18)20-9/h7-8H,2-6H2,1H3,(H2,18,20)(H,19,24)(H,26,27)/b21-11+/t8-/m0/s1

AuxInfo 1/1/N:13,14,16,15,11,10,1,12,2,5,7,4,9,6,8,3,30,21,22,17,18,20,19,25,23,24,28,26,27,29,31,32/E:(26,27)(28,29)/F:13,14,16,15,11,10,1,12,2,5,7,4,9,6,8,3,30,21,22,17,18,20,19,25,23,28,24,26,27,29,31,32/E:(28,29)/CRV:32.6/rA:51cCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;;s6s11;;;s14;s14;s2d3;w7;s4s6;s10s11s19;s3;s9s12;d6;d8;d9;;;s8;s15s18;s16;s1s3;s5s13d26d27;s1;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s28;/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;-1.9999,.0201,0;4.5279,4.7468,0;4.7309,3.7676,0;4.3249,5.7259,0;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;4.1219,6.7051,0;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;-2.0049,-.4798,0;-1.9949,.5201,0;-2.4999,.0252,0;4.0383,4.6453,0;5.0175,4.8483,0;5.2205,3.8691,0;4.2413,3.6661,0;4.8145,5.8274,0;3.8353,5.6244,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL111397_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111397_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111397_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111397_t0.sdf

Formula	C₁₆H₁₉FN₆O₇S₂
MW	490.48
InChIKey	MYWMPFVHCIPYEU-LCPRWNSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	-0.87
logP	0.6327
PSA	221.21
MR	116.847
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.56783
PM7_Total_Energy_ev	-6221.04351
PM7_Electronic_Energy_ev	-49236.24972
PM7_Dipole_Debye	8.57089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	450.52
PM7_COSMO_Volue_cubic_ang	502.71
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	3.4311980702224605
OPENEYE_Name	(2~{S},8~{S})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(3-fluoropropoxyimino)acetyl]amino]-6-methylsulfonyl-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILES	c1c(nc(s1)N)C(=NOCCCF)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)C)C(=O)O
Canonical_SMILES	FCCCO/N=C(c1csc(n1)N)/C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)S(=O)(=O)C)C(=O)O
InChI	1/C16H19FN6O7S2/c1-32(28,29)10-6-22-5-8(14(25)23(22)12(10)15(26)27)19-13(24)11(21-30-4-2-3-17)9-7-31-16(18)20-9/h7-8H,2-6H2,1H3,(H2,18,20)(H,19,24)(H,26,27)/f/h19,26H,18H2
InChI_3D	1S/C16H19FN6O7S2/c1-32(28,29)10-6-22-5-8(14(25)23(22)12(10)15(26)27)19-13(24)11(21-30-4-2-3-17)9-7-31-16(18)20-9/h7-8H,2-6H2,1H3,(H2,18,20)(H,19,24)(H,26,27)/b21-11+/t8-/m0/s1
AuxInfo	1/1/N:13,14,16,15,11,10,1,12,2,5,7,4,9,6,8,3,30,21,22,17,18,20,19,25,23,24,28,26,27,29,31,32/E:(26,27)(28,29)/F:13,14,16,15,11,10,1,12,2,5,7,4,9,6,8,3,30,21,22,17,18,20,19,25,23,28,24,26,27,29,31,32/E:(28,29)/CRV:32.6/rA:51cCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;;s6s11;;;s14;s14;s2d3;w7;s4s6;s10s11s19;s3;s9s12;d6;d8;d9;;;s8;s15s18;s16;s1s3;s5s13d26d27;s1;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s28;/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;-1.9999,.0201,0;4.5279,4.7468,0;4.7309,3.7676,0;4.3249,5.7259,0;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;4.1219,6.7051,0;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;-2.0049,-.4798,0;-1.9949,.5201,0;-2.4999,.0252,0;4.0383,4.6453,0;5.0175,4.8483,0;5.2205,3.8691,0;4.2413,3.6661,0;4.8145,5.8274,0;3.8353,5.6244,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL111397_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111397_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111397_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111397_t0.sdf