CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111296_t0 (12289)

Formula C₁₄H₁₃N₇O₅S

MW 391.36

InChIKey WZGPMIRFTFJVLS-GAWZKBTKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.01

logP -0.65642

PSA 202.48

MR 97.9669

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.94065

PM7_Total_Energy_ev -4847.14464

PM7_Electronic_Energy_ev -36067.94144

PM7_Dipole_Debye 5.04435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -1.523

PM7_COSMO_Area_square_ang 376.98

PM7_COSMO_Volue_cubic_ang 417.55

PM7_Electron_Affinity_ev 1.523

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 7.377

PM7_Global_Hardness_ev 3.6885

PM7_Global_Softness_ev 0.27111291853056796

PM7_Chemical_Potential_ev -5.2115

PM7_Electronigativity_ev 5.2115

PM7_Back_Donation_Energy_ev -0.922125

PM7_Electrophilicity_ev 3.681677138403145

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

SMILES C(#N)C1=C(N2C(=O)C(CN2C1)NC(=O)C(=NOC)c3csc(n3)N)C(=O)O

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

InChI 1/C14H13N7O5S/c1-26-19-9(8-5-27-14(16)18-8)11(22)17-7-4-20-3-6(2-15)10(13(24)25)21(20)12(7)23/h5,7H,3-4H2,1H3,(H2,16,18)(H,17,22)(H,24,25)/f/h17,24H,16H2

InChI_3D 1S/C14H13N7O5S/c1-26-19-9(8-5-27-14(16)18-8)11(22)17-7-4-20-3-6(2-15)10(13(24)25)21(20)12(7)23/h5,7H,3-4H2,1H3,(H2,16,18)(H,17,22)(H,24,25)/b19-9-/t7-/m0/s1

AuxInfo 1/1/N:14,1,11,12,2,5,13,3,8,6,10,7,9,4,15,20,21,16,17,19,18,24,22,23,25,26,27/E:(24,25)/F:14,1,11,12,2,5,13,3,8,6,10,7,9,4,15,20,21,16,17,19,18,24,22,25,23,26,27/rA:40cCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHH/rB:;d2;;s1;d5;;s3;s6;s8;s5;;s7s12;;t1;s3d4;w8;s6s7;s11s12s18;s4;s10s13;d7;d9;d10;s9;s14s17;s2s4;s2;s11;s11;s12;s12;s13;s14;s14;s14;s20;s20;s21;s25;/rC:-.9999,.0101,0;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;6.4269,4.1192,0;-1.9999,.0201,0;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;.9227,-2.5125,0;6.6299,3.14,0;8.6577,1.1761,0;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;6.9164,4.2207,0;5.9373,4.0177,0;6.3254,4.6088,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL111296_t0;CHEMBL296329_s0_t0;CHEMBL432996_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111296_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111296_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111296_t0.sdf

Formula	C₁₄H₁₃N₇O₅S
MW	391.36
InChIKey	WZGPMIRFTFJVLS-GAWZKBTKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.01
logP	-0.65642
PSA	202.48
MR	97.9669
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.94065
PM7_Total_Energy_ev	-4847.14464
PM7_Electronic_Energy_ev	-36067.94144
PM7_Dipole_Debye	5.04435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-1.523
PM7_COSMO_Area_square_ang	376.98
PM7_COSMO_Volue_cubic_ang	417.55
PM7_Electron_Affinity_ev	1.523
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	7.377
PM7_Global_Hardness_ev	3.6885
PM7_Global_Softness_ev	0.27111291853056796
PM7_Chemical_Potential_ev	-5.2115
PM7_Electronigativity_ev	5.2115
PM7_Back_Donation_Energy_ev	-0.922125
PM7_Electrophilicity_ev	3.681677138403145
OPENEYE_Name	(2~{S},8~{R})-2-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILES	C(#N)C1=C(N2C(=O)C(CN2C1)NC(=O)C(=NOC)c3csc(n3)N)C(=O)O
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)C#N)C(=O)O
InChI	1/C14H13N7O5S/c1-26-19-9(8-5-27-14(16)18-8)11(22)17-7-4-20-3-6(2-15)10(13(24)25)21(20)12(7)23/h5,7H,3-4H2,1H3,(H2,16,18)(H,17,22)(H,24,25)/f/h17,24H,16H2
InChI_3D	1S/C14H13N7O5S/c1-26-19-9(8-5-27-14(16)18-8)11(22)17-7-4-20-3-6(2-15)10(13(24)25)21(20)12(7)23/h5,7H,3-4H2,1H3,(H2,16,18)(H,17,22)(H,24,25)/b19-9-/t7-/m0/s1
AuxInfo	1/1/N:14,1,11,12,2,5,13,3,8,6,10,7,9,4,15,20,21,16,17,19,18,24,22,23,25,26,27/E:(24,25)/F:14,1,11,12,2,5,13,3,8,6,10,7,9,4,15,20,21,16,17,19,18,24,22,25,23,26,27/rA:40cCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHH/rB:;d2;;s1;d5;;s3;s6;s8;s5;;s7s12;;t1;s3d4;w8;s6s7;s11s12s18;s4;s10s13;d7;d9;d10;s9;s14s17;s2s4;s2;s11;s11;s12;s12;s13;s14;s14;s14;s20;s20;s21;s25;/rC:-.9999,.0101,0;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;6.4269,4.1192,0;-1.9999,.0201,0;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;.9227,-2.5125,0;6.6299,3.14,0;8.6577,1.1761,0;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;6.9164,4.2207,0;5.9373,4.0177,0;6.3254,4.6088,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL111296_t0;CHEMBL296329_s0_t0;CHEMBL432996_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111296_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111296_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111296_t0.sdf