CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105790_s0 (6026)

Formula C₁₀H₁₄N₂O₄S

MW 258.29

InChIKey ARCROKJASMENMS-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP -0.3689

PSA 116.72

MR 69.4188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.00894

PM7_Total_Energy_ev -3147.56862

PM7_Electronic_Energy_ev -20910.98434

PM7_Dipole_Debye 6.25764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 249.32

PM7_COSMO_Volue_cubic_ang 289.51

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.510236072757834

OPENEYE_Name (2~{R},5~{R})-2-methyl-1,3-dioxo-2-(sulfanylmethyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid

SMILES C1(=O)C(C(=O)N2N1CCCC2C(=O)O)(C)CS

Canonical_SMILES SC[C@@]1(C)C(=O)N2N(C1=O)CCC[C@@H]2C(=O)O

InChI 1/C10H14N2O4S/c1-10(5-17)8(15)11-4-2-3-6(7(13)14)12(11)9(10)16/h6,17H,2-5H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H14N2O4S/c1-10(5-17)8(15)11-4-2-3-6(7(13)14)12(11)9(10)16/h6,17H,2-5H2,1H3,(H,13,14)/t6-,10-/m1/s1

AuxInfo 1/1/N:9,4,5,6,10,7,3,1,2,8,11,12,15,16,13,14,17/E:(13,14)/F:9,4,5,6,10,7,3,1,2,8,11,12,16,15,13,14,17/rA:31cCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s2;s8;s8;s1s6;s2s7s11;d1;d2;d3;s3;s10;s4;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s16;s17;/rC:2.6938,.311,0;2.6938,-1.3184,0;-.2561,-2.8449,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;4.0289,.1656,0;4.5863,-1.6745,0;1.736,0,0;1.736,-1.0071,0;3.0029,1.262,0;3.0028,-2.2695,0;.0864,-3.7844,0;-1.241,-2.6718,0;5.3295,-2.3436,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;4.3635,-.206,0;3.6943,.5371,0;4.4004,.5002,0;4.9209,-1.3029,0;4.2518,-2.0461,0;-1.5622,-3.055,0;5.805,-2.1891,0;

Duplicates CHEMBL105790_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105790_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105790_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105790_s0.sdf

Formula	C₁₀H₁₄N₂O₄S
MW	258.29
InChIKey	ARCROKJASMENMS-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	-0.3689
PSA	116.72
MR	69.4188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.00894
PM7_Total_Energy_ev	-3147.56862
PM7_Electronic_Energy_ev	-20910.98434
PM7_Dipole_Debye	6.25764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	249.32
PM7_COSMO_Volue_cubic_ang	289.51
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.510236072757834
OPENEYE_Name	(2~{R},5~{R})-2-methyl-1,3-dioxo-2-(sulfanylmethyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
SMILES	C1(=O)C(C(=O)N2N1CCCC2C(=O)O)(C)CS
Canonical_SMILES	SC[C@@]1(C)C(=O)N2N(C1=O)CCC[C@@H]2C(=O)O
InChI	1/C10H14N2O4S/c1-10(5-17)8(15)11-4-2-3-6(7(13)14)12(11)9(10)16/h6,17H,2-5H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H14N2O4S/c1-10(5-17)8(15)11-4-2-3-6(7(13)14)12(11)9(10)16/h6,17H,2-5H2,1H3,(H,13,14)/t6-,10-/m1/s1
AuxInfo	1/1/N:9,4,5,6,10,7,3,1,2,8,11,12,15,16,13,14,17/E:(13,14)/F:9,4,5,6,10,7,3,1,2,8,11,12,16,15,13,14,17/rA:31cCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s2;s8;s8;s1s6;s2s7s11;d1;d2;d3;s3;s10;s4;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s16;s17;/rC:2.6938,.311,0;2.6938,-1.3184,0;-.2561,-2.8449,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;4.0289,.1656,0;4.5863,-1.6745,0;1.736,0,0;1.736,-1.0071,0;3.0029,1.262,0;3.0028,-2.2695,0;.0864,-3.7844,0;-1.241,-2.6718,0;5.3295,-2.3436,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;4.3635,-.206,0;3.6943,.5371,0;4.4004,.5002,0;4.9209,-1.3029,0;4.2518,-2.0461,0;-1.5622,-3.055,0;5.805,-2.1891,0;
Duplicates	CHEMBL105790_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105790_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105790_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105790_s0.sdf