CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111752 (12828)

Formula C₁₃H₁₁Cl₂N₅O₂S

MW 372.23

InChIKey KNQXCGHYHZXHRT-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

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 3.33

logP 3.5221

PSA 109.92

MR 96.1644

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.21209

PM7_Total_Energy_ev -3976.17287

PM7_Electronic_Energy_ev -28439.91462

PM7_Dipole_Debye 5.24763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -2.11

PM7_COSMO_Area_square_ang 330.23

PM7_COSMO_Volue_cubic_ang 373.68

PM7_Electron_Affinity_ev 2.11

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -6.01

PM7_Electronigativity_ev 6.01

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 4.6307820512820514

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

SMILES c1cc(ccc1c2c(nc3c(n2)N(S(=O)(=O)N=C3N)CC)Cl)Cl

Canonical_SMILES CCN1c2nc(c3ccc(cc3)Cl)c(nc2C(=NS1(=O)=O)N)Cl

InChI 1/C13H11Cl2N5O2S/c1-2-20-13-10(12(16)19-23(20,21)22)17-11(15)9(18-13)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H2,16,19)/f/h16H2

InChI_3D 1S/C13H11Cl2N5O2S/c1-2-20-13-10(12(16)19-23(20,21)22)17-11(15)9(18-13)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H2,16,19)

AuxInfo 1/1/N:12,13,1,2,3,4,5,6,7,8,10,11,9,22,23,18,15,14,16,17,19,20,21/E:(3,4)(5,6)(21,22)/F:m/E:m/CRV:23.6/rA:34nCCCCCCCCCCCCCNNNNNOOSClClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d7;s8;;s12;s7d9;d8s10;d11;s9s13;s11;;;s16s17d19d20;s6;s10;s1;s2;s3;s4;s12;s12;s12;s13;s13;s18;s18;/rC:-1.7306,.998,0;-.8676,2.5031,0;-2.6026,1.498,0;-1.7396,3.0031,0;-.8675,1.5031,0;-2.6116,2.5031,0;0,1.0057,0;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;-3.4791,3.0005,0;-.8653,-.5013,0;-1.7284,.498,0;-.435,2.7538,0;-3.0342,1.2454,0;-1.7397,3.5031,0;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 CHEMBL111752

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111752.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111752.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111752.sdf

Formula	C₁₃H₁₁Cl₂N₅O₂S
MW	372.23
InChIKey	KNQXCGHYHZXHRT-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
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	3.33
logP	3.5221
PSA	109.92
MR	96.1644
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.21209
PM7_Total_Energy_ev	-3976.17287
PM7_Electronic_Energy_ev	-28439.91462
PM7_Dipole_Debye	5.24763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-2.11
PM7_COSMO_Area_square_ang	330.23
PM7_COSMO_Volue_cubic_ang	373.68
PM7_Electron_Affinity_ev	2.11
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-6.01
PM7_Electronigativity_ev	6.01
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	4.6307820512820514
OPENEYE_Name	(1~{R})-6-chloro-7-(4-chlorophenyl)-1-ethyl-2,2-dioxo-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine
SMILES	c1cc(ccc1c2c(nc3c(n2)N(S(=O)(=O)N=C3N)CC)Cl)Cl
Canonical_SMILES	CCN1c2nc(c3ccc(cc3)Cl)c(nc2C(=NS1(=O)=O)N)Cl
InChI	1/C13H11Cl2N5O2S/c1-2-20-13-10(12(16)19-23(20,21)22)17-11(15)9(18-13)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H2,16,19)/f/h16H2
InChI_3D	1S/C13H11Cl2N5O2S/c1-2-20-13-10(12(16)19-23(20,21)22)17-11(15)9(18-13)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H2,16,19)
AuxInfo	1/1/N:12,13,1,2,3,4,5,6,7,8,10,11,9,22,23,18,15,14,16,17,19,20,21/E:(3,4)(5,6)(21,22)/F:m/E:m/CRV:23.6/rA:34nCCCCCCCCCCCCCNNNNNOOSClClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d7;s8;;s12;s7d9;d8s10;d11;s9s13;s11;;;s16s17d19d20;s6;s10;s1;s2;s3;s4;s12;s12;s12;s13;s13;s18;s18;/rC:-1.7306,.998,0;-.8676,2.5031,0;-2.6026,1.498,0;-1.7396,3.0031,0;-.8675,1.5031,0;-2.6116,2.5031,0;0,1.0057,0;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;-3.4791,3.0005,0;-.8653,-.5013,0;-1.7284,.498,0;-.435,2.7538,0;-3.0342,1.2454,0;-1.7397,3.5031,0;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	CHEMBL111752
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111752.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111752.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111752.sdf