CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109959_t0 (10741)

Formula C₁₃H₁₂N₆O₄S

MW 348.34

InChIKey DFTOLMIVHNYQNE-RZOUBBMZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.03

logP -0.46442

PSA 180.89

MR 88.3899

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.34336

PM7_Total_Energy_ev -4231.58013

PM7_Electronic_Energy_ev -30335.45121

PM7_Dipole_Debye 5.19507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -1.529

PM7_COSMO_Area_square_ang 331.19

PM7_COSMO_Volue_cubic_ang 376.31

PM7_Electron_Affinity_ev 1.529

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 3.7175885271008124

OPENEYE_Name (2~{S},8~{R})-2-[[2-(2-aminothiazol-4-yl)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)Cc3csc(n3)N)C(=O)O

Canonical_SMILES N#CC1=C(C(=O)O)N2N(C1)C[C@@H](C2=O)NC(=O)Cc1csc(n1)N

InChI 1/C13H12N6O4S/c14-2-6-3-18-4-8(11(21)19(18)10(6)12(22)23)17-9(20)1-7-5-24-13(15)16-7/h5,8H,1,3-4H2,(H2,15,16)(H,17,20)(H,22,23)/f/h17,22H,15H2

InChI_3D 1S/C13H12N6O4S/c14-2-6-3-18-4-8(11(21)19(18)10(6)12(22)23)17-9(20)1-7-5-24-13(15)16-7/h5,8H,1,3-4H2,(H2,15,16)(H,17,20)(H,22,23)/t8-/m0/s1

AuxInfo 1/1/N:13,1,10,11,2,5,3,12,9,6,7,8,4,14,18,15,19,17,16,22,20,21,23,24/E:(22,23)/F:13,1,10,11,2,5,3,12,9,6,7,8,4,14,18,15,19,17,16,22,20,23,21,24/rA:36cCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHH/rB:;d2;;s1;d5;;s6;;s5;;s7s11;s3s9;t1;s3d4;s6s7;s10s11s16;s4;s9s12;d7;d8;d9;s8;s2s4;s2;s10;s10;s11;s11;s12;s13;s13;s18;s18;s19;s23;/rC:-.9999,.0101,0;6.7346,3.156,0;6.8329,2.1608,0;8.3176,2.8134,0;;.5797,-.8148,0;2.4888,-.8311,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;6.0864,1.4954,0;-1.9999,.0201,0;7.8116,1.949,0;1.5339,-.5155,0;1.544,.4845,0;9.3126,2.913,0;4.3904,1.1438,0;2.793,-1.7837,0;-.7191,-1.9607,0;5.5429,-.1491,0;.9227,-2.5125,0;7.6485,3.5626,0;6.3025,3.4074,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;6.4191,1.1222,0;5.7537,1.8687,0;9.5183,3.3687,0;9.6045,2.507,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL109959_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109959_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109959_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109959_t0.sdf

Formula	C₁₃H₁₂N₆O₄S
MW	348.34
InChIKey	DFTOLMIVHNYQNE-RZOUBBMZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.03
logP	-0.46442
PSA	180.89
MR	88.3899
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.34336
PM7_Total_Energy_ev	-4231.58013
PM7_Electronic_Energy_ev	-30335.45121
PM7_Dipole_Debye	5.19507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-1.529
PM7_COSMO_Area_square_ang	331.19
PM7_COSMO_Volue_cubic_ang	376.31
PM7_Electron_Affinity_ev	1.529
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	3.7175885271008124
OPENEYE_Name	(2~{S},8~{R})-2-[[2-(2-aminothiazol-4-yl)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)Cc3csc(n3)N)C(=O)O
Canonical_SMILES	N#CC1=C(C(=O)O)N2N(C1)C[C@@H](C2=O)NC(=O)Cc1csc(n1)N
InChI	1/C13H12N6O4S/c14-2-6-3-18-4-8(11(21)19(18)10(6)12(22)23)17-9(20)1-7-5-24-13(15)16-7/h5,8H,1,3-4H2,(H2,15,16)(H,17,20)(H,22,23)/f/h17,22H,15H2
InChI_3D	1S/C13H12N6O4S/c14-2-6-3-18-4-8(11(21)19(18)10(6)12(22)23)17-9(20)1-7-5-24-13(15)16-7/h5,8H,1,3-4H2,(H2,15,16)(H,17,20)(H,22,23)/t8-/m0/s1
AuxInfo	1/1/N:13,1,10,11,2,5,3,12,9,6,7,8,4,14,18,15,19,17,16,22,20,21,23,24/E:(22,23)/F:13,1,10,11,2,5,3,12,9,6,7,8,4,14,18,15,19,17,16,22,20,23,21,24/rA:36cCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHH/rB:;d2;;s1;d5;;s6;;s5;;s7s11;s3s9;t1;s3d4;s6s7;s10s11s16;s4;s9s12;d7;d8;d9;s8;s2s4;s2;s10;s10;s11;s11;s12;s13;s13;s18;s18;s19;s23;/rC:-.9999,.0101,0;6.7346,3.156,0;6.8329,2.1608,0;8.3176,2.8134,0;;.5797,-.8148,0;2.4888,-.8311,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;6.0864,1.4954,0;-1.9999,.0201,0;7.8116,1.949,0;1.5339,-.5155,0;1.544,.4845,0;9.3126,2.913,0;4.3904,1.1438,0;2.793,-1.7837,0;-.7191,-1.9607,0;5.5429,-.1491,0;.9227,-2.5125,0;7.6485,3.5626,0;6.3025,3.4074,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;6.4191,1.1222,0;5.7537,1.8687,0;9.5183,3.3687,0;9.6045,2.507,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL109959_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109959_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109959_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109959_t0.sdf