CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109959_t1 (10742)

Formula C₁₃H₁₁N₆O₄S

MW 347.33

InChIKey RUXRGXHXXYDFMO-CQKUSSIZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP -0.64182

PSA 181.22

MR 89.7472

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.52876

PM7_Total_Energy_ev -4219.92106

PM7_Electronic_Energy_ev -29301.83947

PM7_Dipole_Debye 20.53527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.375

PM7_LUMO_Energy_ev 1.035

PM7_COSMO_Area_square_ang 330.56

PM7_COSMO_Volue_cubic_ang 369.63

PM7_Electron_Affinity_ev -1.035

PM7_Ionization_Energy_ev 5.375

PM7_Energy_Gap_ev 6.41

PM7_Global_Hardness_ev 3.205

PM7_Global_Softness_ev 0.31201248049922

PM7_Chemical_Potential_ev -2.17

PM7_Electronigativity_ev 2.17

PM7_Back_Donation_Energy_ev -0.80125

PM7_Electrophilicity_ev 0.7346177847113885

OPENEYE_Name (2~{R},3~{S},6~{E},8~{R})-6-[2-(2-aminothiazol-4-yl)acetyl]imino-2-cyano-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate

SMILES C(#N)C1C(N2C(=O)C(=NC(=O)Cc3csc(n3)N)CN2C1)C(=O)[O-]

Canonical_SMILES N#C[C@@H]1CN2N([C@@H]1C(=O)O)C(=O)/C(=N/C(=O)Cc1csc(n1)N)/C2

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/h5-6,10H,1,3-4H2,(H2,15,16)(H,22,23)/p-1/fC13H11N6O4S/h15H2/q-1

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/h5-6,10H,1,3-4H2,(H2,15,16)(H,22,23)/b17-8+/t6-,10+/m1/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:m/E:m/rA:35cCCCCCCCCCCCCCNNNNNNOOOO-SHHHHHHHHHHH/rB:;d2;;s1;s5;;s6;;s5;;s7s11;s3s9;t1;s3d4;s6s7;s10s11s16;s4;s9w12;d7;d8;d9;s8;s2s4;s2;s5;s6;s10;s10;s11;s11;s13;s13;s18;s18;/rC:1.3064,1.1644,0;-7.1733,.004,0;-6.5925,-.8101,0;-8.1401,-1.2953,0;;-.5952,-.8105,0;-2.5043,-.7942,0;.9159,-1.6932,0;-4.5926,-.8303,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-5.5926,-.8202,0;2.0529,1.8298,0;-7.1903,-1.6135,0;-1.5501,-.4949,0;-1.54,.5051,0;-8.955,-1.8749,0;-4.0839,.0307,0;-2.8229,-1.7421,0;.9108,-2.6932,0;-4.1014,-1.7013,0;1.7844,-1.1976,0;-8.129,-.2909,0;-7.0131,.4777,0;.3699,-.3364,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-5.5876,-.3202,0;-5.5976,-1.3202,0;-9.4097,-1.667,0;-8.9077,-2.3727,0;

Duplicates CHEMBL109959_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109959_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109959_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109959_t1.sdf

Formula	C₁₃H₁₁N₆O₄S
MW	347.33
InChIKey	RUXRGXHXXYDFMO-CQKUSSIZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	-0.64182
PSA	181.22
MR	89.7472
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.52876
PM7_Total_Energy_ev	-4219.92106
PM7_Electronic_Energy_ev	-29301.83947
PM7_Dipole_Debye	20.53527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.375
PM7_LUMO_Energy_ev	1.035
PM7_COSMO_Area_square_ang	330.56
PM7_COSMO_Volue_cubic_ang	369.63
PM7_Electron_Affinity_ev	-1.035
PM7_Ionization_Energy_ev	5.375
PM7_Energy_Gap_ev	6.41
PM7_Global_Hardness_ev	3.205
PM7_Global_Softness_ev	0.31201248049922
PM7_Chemical_Potential_ev	-2.17
PM7_Electronigativity_ev	2.17
PM7_Back_Donation_Energy_ev	-0.80125
PM7_Electrophilicity_ev	0.7346177847113885
OPENEYE_Name	(2~{R},3~{S},6~{E},8~{R})-6-[2-(2-aminothiazol-4-yl)acetyl]imino-2-cyano-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	C(#N)C1C(N2C(=O)C(=NC(=O)Cc3csc(n3)N)CN2C1)C(=O)[O-]
Canonical_SMILES	N#C[C@@H]1CN2N([C@@H]1C(=O)O)C(=O)/C(=N/C(=O)Cc1csc(n1)N)/C2
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/h5-6,10H,1,3-4H2,(H2,15,16)(H,22,23)/p-1/fC13H11N6O4S/h15H2/q-1
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/h5-6,10H,1,3-4H2,(H2,15,16)(H,22,23)/b17-8+/t6-,10+/m1/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:m/E:m/rA:35cCCCCCCCCCCCCCNNNNNNOOOO-SHHHHHHHHHHH/rB:;d2;;s1;s5;;s6;;s5;;s7s11;s3s9;t1;s3d4;s6s7;s10s11s16;s4;s9w12;d7;d8;d9;s8;s2s4;s2;s5;s6;s10;s10;s11;s11;s13;s13;s18;s18;/rC:1.3064,1.1644,0;-7.1733,.004,0;-6.5925,-.8101,0;-8.1401,-1.2953,0;;-.5952,-.8105,0;-2.5043,-.7942,0;.9159,-1.6932,0;-4.5926,-.8303,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-5.5926,-.8202,0;2.0529,1.8298,0;-7.1903,-1.6135,0;-1.5501,-.4949,0;-1.54,.5051,0;-8.955,-1.8749,0;-4.0839,.0307,0;-2.8229,-1.7421,0;.9108,-2.6932,0;-4.1014,-1.7013,0;1.7844,-1.1976,0;-8.129,-.2909,0;-7.0131,.4777,0;.3699,-.3364,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-5.5876,-.3202,0;-5.5976,-1.3202,0;-9.4097,-1.667,0;-8.9077,-2.3727,0;
Duplicates	CHEMBL109959_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109959_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109959_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109959_t1.sdf