CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110523_t0 (11381)

Formula C₁₃H₁₂N₆O₄S

MW 348.34

InChIKey OYWNGHDKINUMOM-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 2.5381

PSA 159.58

MR 93.3859

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.34307

PM7_Total_Energy_ev -4229.59502

PM7_Electronic_Energy_ev -29548.82562

PM7_Dipole_Debye 3.34993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.04

PM7_LUMO_Energy_ev -2.116

PM7_COSMO_Area_square_ang 324.86

PM7_COSMO_Volue_cubic_ang 358.77

PM7_Electron_Affinity_ev 2.116

PM7_Ionization_Energy_ev 10.04

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -6.078

PM7_Electronigativity_ev 6.078

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 4.662049974760222

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

SMILES c1cc(ccc1c2cnc3c(n2)C(=NS(=O)(=O)N3CC)N)[N+](=O)[O-]

Canonical_SMILES CCN1c2ncc(nc2C(=NS1(=O)=O)N)c1ccc(cc1)[N](=O)O

InChI 1/C13H12N6O4S/c1-2-18-13-11(12(14)17-24(18,22)23)16-10(7-15-13)8-3-5-9(6-4-8)19(20)21/h3-7H,2H2,1H3,(H2,14,17)/f/h14H2

InChI_3D 1S/C13H13N6O4S/c1-2-18-13-11(12(14)17-24(18,22)23)16-10(7-15-13)8-3-5-9(6-4-8)19(20)21/h3-7H,2H2,1H3,(H2,14,17)(H,20,21)

AuxInfo 1/1/N:12,13,1,2,3,4,5,6,7,8,9,11,10,18,14,15,16,17,19,20,21,22,23,24/E:(3,4)(5,6)(20,21)(22,23)/F:m/E:m/CRV:19.5,24.6/rA:36nCCCCCCCCCCCCCNNNNNN+O-OOOSHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;s12;s5d10;s8d9;d11;s10s13;s11;s7;s19;d19;;;s16s17d22d23;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;-3.4702,-2.0102,0;-3.4688,-3.0102,0;-4.337,-1.5115,0;3.8219,1.9422,0;4.4619,.8278,0;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;2.1049,4.2608,0;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 CHEMBL110523_t0;CHEMBL110523_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110523_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110523_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110523_t0.sdf

Formula	C₁₃H₁₂N₆O₄S
MW	348.34
InChIKey	OYWNGHDKINUMOM-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	2.5381
PSA	159.58
MR	93.3859
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.34307
PM7_Total_Energy_ev	-4229.59502
PM7_Electronic_Energy_ev	-29548.82562
PM7_Dipole_Debye	3.34993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.04
PM7_LUMO_Energy_ev	-2.116
PM7_COSMO_Area_square_ang	324.86
PM7_COSMO_Volue_cubic_ang	358.77
PM7_Electron_Affinity_ev	2.116
PM7_Ionization_Energy_ev	10.04
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-6.078
PM7_Electronigativity_ev	6.078
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	4.662049974760222
OPENEYE_Name	(1~{R})-1-ethyl-6-(4-nitrophenyl)-2,2-dioxo-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine
SMILES	c1cc(ccc1c2cnc3c(n2)C(=NS(=O)(=O)N3CC)N)[N+](=O)[O-]
Canonical_SMILES	CCN1c2ncc(nc2C(=NS1(=O)=O)N)c1ccc(cc1)[N](=O)O
InChI	1/C13H12N6O4S/c1-2-18-13-11(12(14)17-24(18,22)23)16-10(7-15-13)8-3-5-9(6-4-8)19(20)21/h3-7H,2H2,1H3,(H2,14,17)/f/h14H2
InChI_3D	1S/C13H13N6O4S/c1-2-18-13-11(12(14)17-24(18,22)23)16-10(7-15-13)8-3-5-9(6-4-8)19(20)21/h3-7H,2H2,1H3,(H2,14,17)(H,20,21)
AuxInfo	1/1/N:12,13,1,2,3,4,5,6,7,8,9,11,10,18,14,15,16,17,19,20,21,22,23,24/E:(3,4)(5,6)(20,21)(22,23)/F:m/E:m/CRV:19.5,24.6/rA:36nCCCCCCCCCCCCCNNNNNN+O-OOOSHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;s12;s5d10;s8d9;d11;s10s13;s11;s7;s19;d19;;;s16s17d22d23;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;-3.4702,-2.0102,0;-3.4688,-3.0102,0;-4.337,-1.5115,0;3.8219,1.9422,0;4.4619,.8278,0;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;2.1049,4.2608,0;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	CHEMBL110523_t0;CHEMBL110523_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110523_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110523_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110523_t0.sdf