CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112394 (13584)

Formula C₁₅H₁₆ClN₅O₃S

MW 381.84

InChIKey CUKGIFBJBAEBEM-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.2674

PSA 119.15

MR 102.453

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.38512

PM7_Total_Energy_ev -4317.87042

PM7_Electronic_Energy_ev -33123.22148

PM7_Dipole_Debye 6.17158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -1.529

PM7_COSMO_Area_square_ang 358.76

PM7_COSMO_Volue_cubic_ang 406.88

PM7_Electron_Affinity_ev 1.529

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -5.504

PM7_Electronigativity_ev 5.504

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 3.8105680503144654

OPENEYE_Name (1~{R})-6-(4-chlorophenyl)-7-ethoxy-1-ethyl-2,2-dioxo-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine

SMILES c1cc(ccc1c2c(nc3c(n2)C(=NS(=O)(=O)N3CC)N)OCC)Cl

Canonical_SMILES CCOc1nc2c(nc1c1ccc(cc1)Cl)C(=NS(=O)(=O)N2CC)N

InChI 1/C15H16ClN5O3S/c1-3-21-14-12(13(17)20-25(21,22)23)18-11(15(19-14)24-4-2)9-5-7-10(16)8-6-9/h5-8H,3-4H2,1-2H3,(H2,17,20)/f/h17H2

InChI_3D 1S/C15H16ClN5O3S/c1-3-21-14-12(13(17)20-25(21,22)23)18-11(15(19-14)24-4-2)9-5-7-10(16)8-6-9/h5-8H,3-4H2,1-2H3,(H2,17,20)

AuxInfo 1/1/N:12,13,14,15,1,2,3,4,5,6,7,8,11,9,10,25,20,16,17,18,19,21,22,23,24/E:(5,6)(7,8)(22,23)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCNNNNNOOOSClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d7;s8;;;s12;s13;s7d8;d9s10;d11;s9s14;s11;;;s10s15;s18s19d21d22;s6;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s20;s20;/rC:-.861,-1.5013,0;-1.7306,0,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;-.8653,-.5013,0;-2.6049,-1.509,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;2.6049,4.2609,0;-1.8705,2.5001,0;2.605,3.2609,0;-.8705,2.5031,0;.868,-.4978,0;.868,1.5138,0;3.4761,-.0036,0;2.6052,1.5109,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;-.8675,1.5031,0;3.4774,1.0034,0;-3.4702,-2.0102,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;2.1049,4.2608,0;3.1049,4.261,0;2.6048,4.7609,0;-1.872,3.0001,0;-1.869,2.0001,0;-2.3705,2.4986,0;3.105,3.261,0;2.105,3.2608,0;-.3705,2.5046,0;-.872,3.0031,0;3.0322,-1.7544,0;2.1662,-1.752,0;

Duplicates CHEMBL112394

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112394.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112394.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112394.sdf

Formula	C₁₅H₁₆ClN₅O₃S
MW	381.84
InChIKey	CUKGIFBJBAEBEM-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.2674
PSA	119.15
MR	102.453
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.38512
PM7_Total_Energy_ev	-4317.87042
PM7_Electronic_Energy_ev	-33123.22148
PM7_Dipole_Debye	6.17158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-1.529
PM7_COSMO_Area_square_ang	358.76
PM7_COSMO_Volue_cubic_ang	406.88
PM7_Electron_Affinity_ev	1.529
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-5.504
PM7_Electronigativity_ev	5.504
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	3.8105680503144654
OPENEYE_Name	(1~{R})-6-(4-chlorophenyl)-7-ethoxy-1-ethyl-2,2-dioxo-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine
SMILES	c1cc(ccc1c2c(nc3c(n2)C(=NS(=O)(=O)N3CC)N)OCC)Cl
Canonical_SMILES	CCOc1nc2c(nc1c1ccc(cc1)Cl)C(=NS(=O)(=O)N2CC)N
InChI	1/C15H16ClN5O3S/c1-3-21-14-12(13(17)20-25(21,22)23)18-11(15(19-14)24-4-2)9-5-7-10(16)8-6-9/h5-8H,3-4H2,1-2H3,(H2,17,20)/f/h17H2
InChI_3D	1S/C15H16ClN5O3S/c1-3-21-14-12(13(17)20-25(21,22)23)18-11(15(19-14)24-4-2)9-5-7-10(16)8-6-9/h5-8H,3-4H2,1-2H3,(H2,17,20)
AuxInfo	1/1/N:12,13,14,15,1,2,3,4,5,6,7,8,11,9,10,25,20,16,17,18,19,21,22,23,24/E:(5,6)(7,8)(22,23)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCNNNNNOOOSClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d7;s8;;;s12;s13;s7d8;d9s10;d11;s9s14;s11;;;s10s15;s18s19d21d22;s6;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s20;s20;/rC:-.861,-1.5013,0;-1.7306,0,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;-.8653,-.5013,0;-2.6049,-1.509,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;2.6049,4.2609,0;-1.8705,2.5001,0;2.605,3.2609,0;-.8705,2.5031,0;.868,-.4978,0;.868,1.5138,0;3.4761,-.0036,0;2.6052,1.5109,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;-.8675,1.5031,0;3.4774,1.0034,0;-3.4702,-2.0102,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;2.1049,4.2608,0;3.1049,4.261,0;2.6048,4.7609,0;-1.872,3.0001,0;-1.869,2.0001,0;-2.3705,2.4986,0;3.105,3.261,0;2.105,3.2608,0;-.3705,2.5046,0;-.872,3.0031,0;3.0322,-1.7544,0;2.1662,-1.752,0;
Duplicates	CHEMBL112394
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112394.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112394.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112394.sdf