CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107090_t1 (7531)

Formula C₈H₄N₄O₂S

MW 220.21

InChIKey JDWGXTSNPYCTOF-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.0346

PSA 112.91

MR 53.5327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.47644

PM7_Total_Energy_ev -2544.12606

PM7_Electronic_Energy_ev -13621.48031

PM7_Dipole_Debye 2.49745

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev -2.074

PM7_COSMO_Area_square_ang 213.07

PM7_COSMO_Volue_cubic_ang 221.73

PM7_Electron_Affinity_ev 2.074

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 7.331

PM7_Global_Hardness_ev 3.6655

PM7_Global_Softness_ev 0.27281407720638384

PM7_Chemical_Potential_ev -5.7395

PM7_Electronigativity_ev 5.7395

PM7_Back_Donation_Energy_ev -0.916375

PM7_Electrophilicity_ev 4.493501602782704

OPENEYE_Name 6-(3-thienyl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one

SMILES c1cscc1c2c(=O)[nH]c3c(n2)non3

Canonical_SMILES O=c1[nH]c2nonc2nc1c1cscc1

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/h10H

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;s7s8;d6;d7;s11s12;d8;s2s3;s1;s2;s3;s10;/rC:-.9674,-1.4975,0;-1.9455,-1.7054,0;-1.7804,-.094,0;-.8653,-.5012,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-2.4509,-.8421,0;-.5954,-1.8316,0;-2.1475,-2.1628,0;-1.8849,.3949,0;.868,2.0137,0;

Duplicates CHEMBL107090_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107090_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107090_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107090_t1.sdf

Formula	C₈H₄N₄O₂S
MW	220.21
InChIKey	JDWGXTSNPYCTOF-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.0346
PSA	112.91
MR	53.5327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.47644
PM7_Total_Energy_ev	-2544.12606
PM7_Electronic_Energy_ev	-13621.48031
PM7_Dipole_Debye	2.49745
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	-2.074
PM7_COSMO_Area_square_ang	213.07
PM7_COSMO_Volue_cubic_ang	221.73
PM7_Electron_Affinity_ev	2.074
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	7.331
PM7_Global_Hardness_ev	3.6655
PM7_Global_Softness_ev	0.27281407720638384
PM7_Chemical_Potential_ev	-5.7395
PM7_Electronigativity_ev	5.7395
PM7_Back_Donation_Energy_ev	-0.916375
PM7_Electrophilicity_ev	4.493501602782704
OPENEYE_Name	6-(3-thienyl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1cscc1c2c(=O)[nH]c3c(n2)non3
Canonical_SMILES	O=c1[nH]c2nonc2nc1c1cscc1
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/h10H
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;s7s8;d6;d7;s11s12;d8;s2s3;s1;s2;s3;s10;/rC:-.9674,-1.4975,0;-1.9455,-1.7054,0;-1.7804,-.094,0;-.8653,-.5012,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-2.4509,-.8421,0;-.5954,-1.8316,0;-2.1475,-2.1628,0;-1.8849,.3949,0;.868,2.0137,0;
Duplicates	CHEMBL107090_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107090_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107090_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107090_t1.sdf