CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112223 (13384)

Formula C₁₃H₁₃N₅O₃S

MW 319.34

InChIKey GEVGHLOWYSZUFT-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

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 1.18

logP 1.8338

PSA 119.15

MR 87.8294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.91608

PM7_Total_Energy_ev -3764.27043

PM7_Electronic_Energy_ev -25903.86603

PM7_Dipole_Debye 9.20987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -1.661

PM7_COSMO_Area_square_ang 308.8

PM7_COSMO_Volue_cubic_ang 338.12

PM7_Electron_Affinity_ev 1.661

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -5.438

PM7_Electronigativity_ev 5.438

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 3.9147265025152236

OPENEYE_Name (1~{S})-6-(4-methoxyphenyl)-1-methyl-2,2-dioxo-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine

SMILES c1cc(ccc1c2cnc3c(n2)C(=NS(=O)(=O)N3C)N)OC

Canonical_SMILES COc1ccc(cc1)c1cnc2c(n1)C(=NS(=O)(=O)N2C)N

InChI 1/C13H13N5O3S/c1-18-13-11(12(14)17-22(18,19)20)16-10(7-15-13)8-3-5-9(21-2)6-4-8/h3-7H,1-2H3,(H2,14,17)/f/h14H2

InChI_3D 1S/C13H13N5O3S/c1-18-13-11(12(14)17-22(18,19)20)16-10(7-15-13)8-3-5-9(21-2)6-4-8/h3-7H,1-2H3,(H2,14,17)

AuxInfo 1/1/N:12,13,1,2,3,4,5,6,7,8,9,11,10,18,14,15,16,17,19,20,21,22/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;s5d10;s8d9;d11;s10s12;s11;;;s7s13;s16s17d19d20;s1;s2;s3;s4;s5;s12;s12;s12;s13;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;2.605,3.2609,0;-3.4688,-3.0102,0;.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;-3.4702,-2.0102,0;3.4774,1.0034,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;-.4338,1.2544,0;2.105,3.2608,0;3.105,3.261,0;2.6049,3.7609,0;-2.9688,-3.0095,0;-3.9688,-3.0109,0;-3.468,-3.5102,0;3.0322,-1.7544,0;2.1662,-1.752,0;

Duplicates CHEMBL112223

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112223.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112223.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112223.sdf

Formula	C₁₃H₁₃N₅O₃S
MW	319.34
InChIKey	GEVGHLOWYSZUFT-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
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	1.18
logP	1.8338
PSA	119.15
MR	87.8294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.91608
PM7_Total_Energy_ev	-3764.27043
PM7_Electronic_Energy_ev	-25903.86603
PM7_Dipole_Debye	9.20987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-1.661
PM7_COSMO_Area_square_ang	308.8
PM7_COSMO_Volue_cubic_ang	338.12
PM7_Electron_Affinity_ev	1.661
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-5.438
PM7_Electronigativity_ev	5.438
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	3.9147265025152236
OPENEYE_Name	(1~{S})-6-(4-methoxyphenyl)-1-methyl-2,2-dioxo-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine
SMILES	c1cc(ccc1c2cnc3c(n2)C(=NS(=O)(=O)N3C)N)OC
Canonical_SMILES	COc1ccc(cc1)c1cnc2c(n1)C(=NS(=O)(=O)N2C)N
InChI	1/C13H13N5O3S/c1-18-13-11(12(14)17-22(18,19)20)16-10(7-15-13)8-3-5-9(21-2)6-4-8/h3-7H,1-2H3,(H2,14,17)/f/h14H2
InChI_3D	1S/C13H13N5O3S/c1-18-13-11(12(14)17-22(18,19)20)16-10(7-15-13)8-3-5-9(21-2)6-4-8/h3-7H,1-2H3,(H2,14,17)
AuxInfo	1/1/N:12,13,1,2,3,4,5,6,7,8,9,11,10,18,14,15,16,17,19,20,21,22/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;s5d10;s8d9;d11;s10s12;s11;;;s7s13;s16s17d19d20;s1;s2;s3;s4;s5;s12;s12;s12;s13;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;2.605,3.2609,0;-3.4688,-3.0102,0;.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;-3.4702,-2.0102,0;3.4774,1.0034,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;-.4338,1.2544,0;2.105,3.2608,0;3.105,3.261,0;2.6049,3.7609,0;-2.9688,-3.0095,0;-3.9688,-3.0109,0;-3.468,-3.5102,0;3.0322,-1.7544,0;2.1662,-1.752,0;
Duplicates	CHEMBL112223
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112223.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112223.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112223.sdf