CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111273_t0 (12263)

Formula C₁₅H₁₅N₇O₇S₂

MW 469.45

InChIKey WTFACHMWHBSHDW-YTNIGRRSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 14

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.79

logP -0.20332

PSA 245

MR 111.738

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.53285

PM7_Total_Energy_ev -5763.88675

PM7_Electronic_Energy_ev -45118.08753

PM7_Dipole_Debye 7.49201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -1.443

PM7_COSMO_Area_square_ang 429.45

PM7_COSMO_Volue_cubic_ang 481.77

PM7_Electron_Affinity_ev 1.443

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -5.1865

PM7_Electronigativity_ev 5.1865

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 3.5928652664618674

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

SMILES C(#N)CON=C(c1csc(n1)N)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)C)C(=O)O

Canonical_SMILES N#CCO/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/C15H15N7O7S2/c1-31(27,28)9-5-21-4-7(13(24)22(21)11(9)14(25)26)18-12(23)10(20-29-3-2-16)8-6-30-15(17)19-8/h6-7H,3-5H2,1H3,(H2,17,19)(H,18,23)(H,25,26)/f/h18,25H,17H2

InChI_3D 1S/C15H15N7O7S2/c1-31(27,28)9-5-21-4-7(13(24)22(21)11(9)14(25)26)18-12(23)10(20-29-3-2-16)8-6-30-15(17)19-8/h6-7H,3-5H2,1H3,(H2,17,19)(H,18,23)(H,25,26)/b20-10+/t7-/m0/s1

AuxInfo 1/1/N:14,1,15,12,11,2,13,3,6,8,5,10,7,9,4,16,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(25,26)(27,28)/F:14,1,15,12,11,2,13,3,6,8,5,10,7,9,4,16,21,22,17,18,20,19,25,23,28,24,26,27,29,30,31/E:(27,28)/CRV:31.6/rA:46cCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSSHHHHHHHHHHHHHHH/rB:;d2;;;d5;;s3;s5;s8;s6;;s7s12;;s1;t1;s3d4;w8;s5s7;s11s12s19;s4;s10s13;d7;d9;d10;;;s9;s15s18;s2s4;s6s14d26d27;s2;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s21;s21;s22;s28;/rC:4.5279,4.7468,0;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;4.7309,3.7676,0;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;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;5.2205,3.8691,0;4.2413,3.6661,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL111273_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111273_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111273_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111273_t0.sdf

Formula	C₁₅H₁₅N₇O₇S₂
MW	469.45
InChIKey	WTFACHMWHBSHDW-YTNIGRRSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	14
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.79
logP	-0.20332
PSA	245
MR	111.738
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.53285
PM7_Total_Energy_ev	-5763.88675
PM7_Electronic_Energy_ev	-45118.08753
PM7_Dipole_Debye	7.49201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-1.443
PM7_COSMO_Area_square_ang	429.45
PM7_COSMO_Volue_cubic_ang	481.77
PM7_Electron_Affinity_ev	1.443
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-5.1865
PM7_Electronigativity_ev	5.1865
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	3.5928652664618674
OPENEYE_Name	(2~{S},8~{S})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-6-methylsulfonyl-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILES	C(#N)CON=C(c1csc(n1)N)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)C)C(=O)O
Canonical_SMILES	N#CCO/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/C15H15N7O7S2/c1-31(27,28)9-5-21-4-7(13(24)22(21)11(9)14(25)26)18-12(23)10(20-29-3-2-16)8-6-30-15(17)19-8/h6-7H,3-5H2,1H3,(H2,17,19)(H,18,23)(H,25,26)/f/h18,25H,17H2
InChI_3D	1S/C15H15N7O7S2/c1-31(27,28)9-5-21-4-7(13(24)22(21)11(9)14(25)26)18-12(23)10(20-29-3-2-16)8-6-30-15(17)19-8/h6-7H,3-5H2,1H3,(H2,17,19)(H,18,23)(H,25,26)/b20-10+/t7-/m0/s1
AuxInfo	1/1/N:14,1,15,12,11,2,13,3,6,8,5,10,7,9,4,16,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(25,26)(27,28)/F:14,1,15,12,11,2,13,3,6,8,5,10,7,9,4,16,21,22,17,18,20,19,25,23,28,24,26,27,29,30,31/E:(27,28)/CRV:31.6/rA:46cCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSSHHHHHHHHHHHHHHH/rB:;d2;;;d5;;s3;s5;s8;s6;;s7s12;;s1;t1;s3d4;w8;s5s7;s11s12s19;s4;s10s13;d7;d9;d10;;;s9;s15s18;s2s4;s6s14d26d27;s2;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s21;s21;s22;s28;/rC:4.5279,4.7468,0;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;4.7309,3.7676,0;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;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;5.2205,3.8691,0;4.2413,3.6661,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL111273_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111273_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111273_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111273_t0.sdf