CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109742 (10488)

Formula C₁₄H₁₅N₅O₃S

MW 333.36

InChIKey LVSHXISHLCCZKJ-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

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 1.95

logP 2.2239

PSA 119.15

MR 92.6364

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.23879

PM7_Total_Energy_ev -3914.40308

PM7_Electronic_Energy_ev -28876.46972

PM7_Dipole_Debye 7.92824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev -1.414

PM7_COSMO_Area_square_ang 323.93

PM7_COSMO_Volue_cubic_ang 361.43

PM7_Electron_Affinity_ev 1.414

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -5.3915

PM7_Electronigativity_ev 5.3915

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 3.6540882778126966

OPENEYE_Name (1~{S})-7-ethoxy-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)OCC

Canonical_SMILES CCOc1nc2c(nc1c1ccccc1)C(=NS(=O)(=O)N2C)N

InChI 1/C14H15N5O3S/c1-3-22-14-10(9-7-5-4-6-8-9)16-11-12(15)18-23(20,21)19(2)13(11)17-14/h4-8H,3H2,1-2H3,(H2,15,18)/f/h15H2

InChI_3D 1S/C14H15N5O3S/c1-3-22-14-10(9-7-5-4-6-8-9)16-11-12(15)18-23(20,21)19(2)13(11)17-14/h4-8H,3H2,1-2H3,(H2,15,18)

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,6,7,8,11,9,10,19,15,16,17,18,20,21,22,23/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;d7;s8;;;s12;s7d8;d9s10;d11;s9s13;s11;;;s10s14;s17s18d20d21;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s19;s19;/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;-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;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;-1.7416,.4949,0;-.4371,-1.757,0;-1.872,3.0001,0;-1.869,2.0001,0;-2.3705,2.4986,0;2.105,3.2608,0;3.105,3.261,0;2.6049,3.7609,0;-.3705,2.5046,0;-.872,3.0031,0;3.0322,-1.7544,0;2.1662,-1.752,0;

Duplicates CHEMBL109742

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109742.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109742.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109742.sdf

Formula	C₁₄H₁₅N₅O₃S
MW	333.36
InChIKey	LVSHXISHLCCZKJ-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
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	1.95
logP	2.2239
PSA	119.15
MR	92.6364
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.23879
PM7_Total_Energy_ev	-3914.40308
PM7_Electronic_Energy_ev	-28876.46972
PM7_Dipole_Debye	7.92824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	-1.414
PM7_COSMO_Area_square_ang	323.93
PM7_COSMO_Volue_cubic_ang	361.43
PM7_Electron_Affinity_ev	1.414
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-5.3915
PM7_Electronigativity_ev	5.3915
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	3.6540882778126966
OPENEYE_Name	(1~{S})-7-ethoxy-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)OCC
Canonical_SMILES	CCOc1nc2c(nc1c1ccccc1)C(=NS(=O)(=O)N2C)N
InChI	1/C14H15N5O3S/c1-3-22-14-10(9-7-5-4-6-8-9)16-11-12(15)18-23(20,21)19(2)13(11)17-14/h4-8H,3H2,1-2H3,(H2,15,18)/f/h15H2
InChI_3D	1S/C14H15N5O3S/c1-3-22-14-10(9-7-5-4-6-8-9)16-11-12(15)18-23(20,21)19(2)13(11)17-14/h4-8H,3H2,1-2H3,(H2,15,18)
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,6,7,8,11,9,10,19,15,16,17,18,20,21,22,23/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;d7;s8;;;s12;s7d8;d9s10;d11;s9s13;s11;;;s10s14;s17s18d20d21;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s19;s19;/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;-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;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;-1.7416,.4949,0;-.4371,-1.757,0;-1.872,3.0001,0;-1.869,2.0001,0;-2.3705,2.4986,0;2.105,3.2608,0;3.105,3.261,0;2.6049,3.7609,0;-.3705,2.5046,0;-.872,3.0031,0;3.0322,-1.7544,0;2.1662,-1.752,0;
Duplicates	CHEMBL109742
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109742.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109742.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109742.sdf