CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112420 (13619)

Formula C₁₃H₁₃N₅O₃S

MW 319.34

InChIKey MNQCSEHTAQKKPP-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 1.56

logP 1.8338

PSA 119.15

MR 87.8294

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.62212

PM7_Total_Energy_ev -3764.34598

PM7_Electronic_Energy_ev -26820.7957

PM7_Dipole_Debye 7.61347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -1.446

PM7_COSMO_Area_square_ang 305.16

PM7_COSMO_Volue_cubic_ang 340.03

PM7_Electron_Affinity_ev 1.446

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -5.424

PM7_Electronigativity_ev 5.424

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 3.6978099547511314

OPENEYE_Name (1~{S})-7-methoxy-1-methyl-2,2-dioxo-6-phenyl-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine

SMILES c1ccc(cc1)c2c(nc3c(n2)C(=NS(=O)(=O)N3C)N)OC

Canonical_SMILES COc1nc2c(nc1c1ccccc1)C(=NS(=O)(=O)N2C)N

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

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

AuxInfo 1/1/N:12,13,1,2,3,4,5,6,7,8,11,9,10,18,14,15,16,17,19,20,21,22/E:(4,5)(6,7)(19,20)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;d7;s8;;;s7d8;d9s10;d11;s9s12;s11;;;s10s13;s16s17d19d20;s1;s2;s3;s4;s5;s12;s12;s12;s13;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;-.8653,-.5013,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;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;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;-1.7416,.4949,0;-.4371,-1.757,0;2.105,3.2608,0;3.105,3.261,0;2.6049,3.7609,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;3.0322,-1.7544,0;2.1662,-1.752,0;

Duplicates CHEMBL112420

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112420.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112420.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112420.sdf

Formula	C₁₃H₁₃N₅O₃S
MW	319.34
InChIKey	MNQCSEHTAQKKPP-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	1.56
logP	1.8338
PSA	119.15
MR	87.8294
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.62212
PM7_Total_Energy_ev	-3764.34598
PM7_Electronic_Energy_ev	-26820.7957
PM7_Dipole_Debye	7.61347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-1.446
PM7_COSMO_Area_square_ang	305.16
PM7_COSMO_Volue_cubic_ang	340.03
PM7_Electron_Affinity_ev	1.446
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-5.424
PM7_Electronigativity_ev	5.424
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	3.6978099547511314
OPENEYE_Name	(1~{S})-7-methoxy-1-methyl-2,2-dioxo-6-phenyl-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine
SMILES	c1ccc(cc1)c2c(nc3c(n2)C(=NS(=O)(=O)N3C)N)OC
Canonical_SMILES	COc1nc2c(nc1c1ccccc1)C(=NS(=O)(=O)N2C)N
InChI	1/C13H13N5O3S/c1-18-12-10(11(14)17-22(18,19)20)15-9(13(16-12)21-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,14,17)/f/h14H2
InChI_3D	1S/C13H13N5O3S/c1-18-12-10(11(14)17-22(18,19)20)15-9(13(16-12)21-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,14,17)
AuxInfo	1/1/N:12,13,1,2,3,4,5,6,7,8,11,9,10,18,14,15,16,17,19,20,21,22/E:(4,5)(6,7)(19,20)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;d7;s8;;;s7d8;d9s10;d11;s9s12;s11;;;s10s13;s16s17d19d20;s1;s2;s3;s4;s5;s12;s12;s12;s13;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;-.8653,-.5013,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;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;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;-1.7416,.4949,0;-.4371,-1.757,0;2.105,3.2608,0;3.105,3.261,0;2.6049,3.7609,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;3.0322,-1.7544,0;2.1662,-1.752,0;
Duplicates	CHEMBL112420
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112420.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112420.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112420.sdf