CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107090_t0 (7530)

Formula C₈H₄N₄O₂S

MW 220.21

InChIKey JDWGXTSNPYCTOF-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 1.4469

PSA 113.17

MR 52.73

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.80635

PM7_Total_Energy_ev -2543.45744

PM7_Electronic_Energy_ev -13644.20294

PM7_Dipole_Debye 4.53518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.451

PM7_LUMO_Energy_ev -2.628

PM7_COSMO_Area_square_ang 213.23

PM7_COSMO_Volue_cubic_ang 221.57

PM7_Electron_Affinity_ev 2.628

PM7_Ionization_Energy_ev 9.451

PM7_Energy_Gap_ev 6.823

PM7_Global_Hardness_ev 3.4115

PM7_Global_Softness_ev 0.29312619082515023

PM7_Chemical_Potential_ev -6.0395

PM7_Electronigativity_ev 6.0395

PM7_Back_Donation_Energy_ev -0.852875

PM7_Electrophilicity_ev 5.345971017147882

OPENEYE_Name 6-(3-thienyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol

SMILES c1cscc1c2c(nc3c(n2)non3)O

Canonical_SMILES Oc1nc2nonc2nc1c1cscc1

InChI 1/C8H4N4O2S/c13-8-5(4-1-2-15-3-4)9-6-7(10-8)12-14-11-6/h1-3H,(H,10,12,13)/f/h13H

InChI_3D 1S/C8H4N4O2S/c13-8-5(4-1-2-15-3-4)9-6-7(10-8)12-14-11-6/h1-3H,(H,10,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15/F:m/rA:19nCCCCCCCCNNNNOOSHHHH/rB:d1;;s1d3;s4;;s6;s5;d5s6;s7d8;d6;d7;s11s12;s8;s2s3;s1;s2;s3;s14;/rC:-1.7807,.0864,0;-2.4509,.8285,0;-.9739,1.4934,0;-.8675,.4975,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.9573,1.6986,0;-1.8833,-.403,0;-2.9479,.7739,0;-.6032,1.829,0;-.8646,-2.007,0;

Duplicates CHEMBL107090_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107090_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107090_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107090_t0.sdf

Formula	C₈H₄N₄O₂S
MW	220.21
InChIKey	JDWGXTSNPYCTOF-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	1.4469
PSA	113.17
MR	52.73
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.80635
PM7_Total_Energy_ev	-2543.45744
PM7_Electronic_Energy_ev	-13644.20294
PM7_Dipole_Debye	4.53518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.451
PM7_LUMO_Energy_ev	-2.628
PM7_COSMO_Area_square_ang	213.23
PM7_COSMO_Volue_cubic_ang	221.57
PM7_Electron_Affinity_ev	2.628
PM7_Ionization_Energy_ev	9.451
PM7_Energy_Gap_ev	6.823
PM7_Global_Hardness_ev	3.4115
PM7_Global_Softness_ev	0.29312619082515023
PM7_Chemical_Potential_ev	-6.0395
PM7_Electronigativity_ev	6.0395
PM7_Back_Donation_Energy_ev	-0.852875
PM7_Electrophilicity_ev	5.345971017147882
OPENEYE_Name	6-(3-thienyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cscc1c2c(nc3c(n2)non3)O
Canonical_SMILES	Oc1nc2nonc2nc1c1cscc1
InChI	1/C8H4N4O2S/c13-8-5(4-1-2-15-3-4)9-6-7(10-8)12-14-11-6/h1-3H,(H,10,12,13)/f/h13H
InChI_3D	1S/C8H4N4O2S/c13-8-5(4-1-2-15-3-4)9-6-7(10-8)12-14-11-6/h1-3H,(H,10,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15/F:m/rA:19nCCCCCCCCNNNNOOSHHHH/rB:d1;;s1d3;s4;;s6;s5;d5s6;s7d8;d6;d7;s11s12;s8;s2s3;s1;s2;s3;s14;/rC:-1.7807,.0864,0;-2.4509,.8285,0;-.9739,1.4934,0;-.8675,.4975,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.9573,1.6986,0;-1.8833,-.403,0;-2.9479,.7739,0;-.6032,1.829,0;-.8646,-2.007,0;
Duplicates	CHEMBL107090_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107090_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107090_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107090_t0.sdf