CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109540 (10253)

Formula C₁₃H₁₃N₅O₂S

MW 303.34

InChIKey FEEDQISISUONEB-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.2153

PSA 109.92

MR 86.1444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.66627

PM7_Total_Energy_ev -3469.25316

PM7_Electronic_Energy_ev -24270.84259

PM7_Dipole_Debye 8.13925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.562

PM7_LUMO_Energy_ev -1.688

PM7_COSMO_Area_square_ang 296.23

PM7_COSMO_Volue_cubic_ang 327.22

PM7_Electron_Affinity_ev 1.688

PM7_Ionization_Energy_ev 9.562

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -5.625

PM7_Electronigativity_ev 5.625

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 4.018367411734824

OPENEYE_Name (1~{R})-1-ethyl-2,2-dioxo-6-phenyl-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine

SMILES c1ccc(cc1)c2cnc3c(n2)C(=NS(=O)(=O)N3CC)N

Canonical_SMILES CCN1c2ncc(nc2C(=NS1(=O)=O)N)c1ccccc1

InChI 1/C13H13N5O2S/c1-2-18-13-11(12(14)17-21(18,19)20)16-10(8-15-13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,14,17)/f/h14H2

InChI_3D 1S/C13H13N5O2S/c1-2-18-13-11(12(14)17-21(18,19)20)16-10(8-15-13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,14,17)

AuxInfo 1/1/N:12,13,1,2,3,4,5,6,7,8,9,11,10,18,14,15,16,17,19,20,21/E:(4,5)(6,7)(19,20)/F:m/E:m/CRV:21.6/rA:34nCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;;s9;s9;;s12;s6d10;s8d9;d11;s10s13;s11;;;s16s17d19d20;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s18;s18;/rC:-2.6049,-1.509,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;-1.7395,-.0051,0;-.8698,-1.5064,0;0,1.0057,0;-.8653,-.5013,0;;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6049,4.2609,0;2.605,3.2609,0;.868,1.5138,0;.868,-.4978,0;3.4761,-.0036,0;2.6052,1.5109,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;-1.7416,.4949,0;-.4371,-1.757,0;-.4338,1.2544,0;2.1049,4.2608,0;3.1049,4.261,0;2.6048,4.7609,0;3.105,3.261,0;2.105,3.2608,0;3.0322,-1.7544,0;2.1662,-1.752,0;

Duplicates CHEMBL109540

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109540.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109540.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109540.sdf

Formula	C₁₃H₁₃N₅O₂S
MW	303.34
InChIKey	FEEDQISISUONEB-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.2153
PSA	109.92
MR	86.1444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.66627
PM7_Total_Energy_ev	-3469.25316
PM7_Electronic_Energy_ev	-24270.84259
PM7_Dipole_Debye	8.13925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.562
PM7_LUMO_Energy_ev	-1.688
PM7_COSMO_Area_square_ang	296.23
PM7_COSMO_Volue_cubic_ang	327.22
PM7_Electron_Affinity_ev	1.688
PM7_Ionization_Energy_ev	9.562
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-5.625
PM7_Electronigativity_ev	5.625
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	4.018367411734824
OPENEYE_Name	(1~{R})-1-ethyl-2,2-dioxo-6-phenyl-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine
SMILES	c1ccc(cc1)c2cnc3c(n2)C(=NS(=O)(=O)N3CC)N
Canonical_SMILES	CCN1c2ncc(nc2C(=NS1(=O)=O)N)c1ccccc1
InChI	1/C13H13N5O2S/c1-2-18-13-11(12(14)17-21(18,19)20)16-10(8-15-13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,14,17)/f/h14H2
InChI_3D	1S/C13H13N5O2S/c1-2-18-13-11(12(14)17-21(18,19)20)16-10(8-15-13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,14,17)
AuxInfo	1/1/N:12,13,1,2,3,4,5,6,7,8,9,11,10,18,14,15,16,17,19,20,21/E:(4,5)(6,7)(19,20)/F:m/E:m/CRV:21.6/rA:34nCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;;s9;s9;;s12;s6d10;s8d9;d11;s10s13;s11;;;s16s17d19d20;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s18;s18;/rC:-2.6049,-1.509,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;-1.7395,-.0051,0;-.8698,-1.5064,0;0,1.0057,0;-.8653,-.5013,0;;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6049,4.2609,0;2.605,3.2609,0;.868,1.5138,0;.868,-.4978,0;3.4761,-.0036,0;2.6052,1.5109,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;-1.7416,.4949,0;-.4371,-1.757,0;-.4338,1.2544,0;2.1049,4.2608,0;3.1049,4.261,0;2.6048,4.7609,0;3.105,3.261,0;2.105,3.2608,0;3.0322,-1.7544,0;2.1662,-1.752,0;
Duplicates	CHEMBL109540
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109540.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109540.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109540.sdf