CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110575 (11436)

Formula C₁₃H₁₂ClN₅O₂S

MW 337.78

InChIKey GVXIMAYNGYMACI-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

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 2.34

logP 2.8687

PSA 109.92

MR 91.1544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.82348

PM7_Total_Energy_ev -3722.78352

PM7_Electronic_Energy_ev -25967.06212

PM7_Dipole_Debye 6.03829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev -1.823

PM7_COSMO_Area_square_ang 315.86

PM7_COSMO_Volue_cubic_ang 350.31

PM7_Electron_Affinity_ev 1.823

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -5.748

PM7_Electronigativity_ev 5.748

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 4.208854012738853

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

SMILES c1cc(ccc1c2cnc3c(n2)C(=NS(=O)(=O)N3CC)N)Cl

Canonical_SMILES CCN1c2ncc(nc2C(=NS1(=O)=O)N)c1ccc(cc1)Cl

InChI 1/C13H12ClN5O2S/c1-2-19-13-11(12(15)18-22(19,20)21)17-10(7-16-13)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H2,15,18)/f/h15H2

InChI_3D 1S/C13H12ClN5O2S/c1-2-19-13-11(12(15)18-22(19,20)21)17-10(7-16-13)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H2,15,18)

AuxInfo 1/1/N:12,13,1,2,3,4,5,6,7,8,9,11,10,22,18,14,15,16,17,19,20,21/E:(3,4)(5,6)(20,21)/F:m/E:m/CRV:22.6/rA:34nCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;s12;s5d10;s8d9;d11;s10s13;s11;;;s16s17d19d20;s7;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s18;s18;/rC:-.861,-1.5013,0;-1.7306,0,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;0,1.0057,0;-.8653,-.5013,0;-2.6049,-1.509,0;;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;-3.4702,-2.0102,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;-.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 CHEMBL110575

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110575.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110575.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110575.sdf

Formula	C₁₃H₁₂ClN₅O₂S
MW	337.78
InChIKey	GVXIMAYNGYMACI-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
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	2.34
logP	2.8687
PSA	109.92
MR	91.1544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.82348
PM7_Total_Energy_ev	-3722.78352
PM7_Electronic_Energy_ev	-25967.06212
PM7_Dipole_Debye	6.03829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	-1.823
PM7_COSMO_Area_square_ang	315.86
PM7_COSMO_Volue_cubic_ang	350.31
PM7_Electron_Affinity_ev	1.823
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-5.748
PM7_Electronigativity_ev	5.748
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	4.208854012738853
OPENEYE_Name	(1~{R})-6-(4-chlorophenyl)-1-ethyl-2,2-dioxo-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine
SMILES	c1cc(ccc1c2cnc3c(n2)C(=NS(=O)(=O)N3CC)N)Cl
Canonical_SMILES	CCN1c2ncc(nc2C(=NS1(=O)=O)N)c1ccc(cc1)Cl
InChI	1/C13H12ClN5O2S/c1-2-19-13-11(12(15)18-22(19,20)21)17-10(7-16-13)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H2,15,18)/f/h15H2
InChI_3D	1S/C13H12ClN5O2S/c1-2-19-13-11(12(15)18-22(19,20)21)17-10(7-16-13)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H2,15,18)
AuxInfo	1/1/N:12,13,1,2,3,4,5,6,7,8,9,11,10,22,18,14,15,16,17,19,20,21/E:(3,4)(5,6)(20,21)/F:m/E:m/CRV:22.6/rA:34nCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;s12;s5d10;s8d9;d11;s10s13;s11;;;s16s17d19d20;s7;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s18;s18;/rC:-.861,-1.5013,0;-1.7306,0,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;0,1.0057,0;-.8653,-.5013,0;-2.6049,-1.509,0;;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;-3.4702,-2.0102,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;-.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	CHEMBL110575
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110575.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110575.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110575.sdf