CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108620_t0 (9235)

Formula C₁₁H₆N₄O₄

MW 258.19

InChIKey RKFGTQFZMGEHCR-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.1141

PSA 103.39

MR 60.916

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.49962

PM7_Total_Energy_ev -3352.12993

PM7_Electronic_Energy_ev -19892.79915

PM7_Dipole_Debye 4.59664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -2.726

PM7_COSMO_Area_square_ang 245.25

PM7_COSMO_Volue_cubic_ang 257.67

PM7_Electron_Affinity_ev 2.726

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 6.568

PM7_Global_Hardness_ev 3.284

PM7_Global_Softness_ev 0.30450669914738127

PM7_Chemical_Potential_ev -6.01

PM7_Electronigativity_ev 6.01

PM7_Back_Donation_Energy_ev -0.821

PM7_Electrophilicity_ev 5.4994062119366625

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

SMILES c1cc2c(cc1c3c(nc4c(n3)non4)O)OCO2

Canonical_SMILES Oc1nc2nonc2nc1c1ccc2c(c1)OCO2

InChI 1/C11H6N4O4/c16-11-8(12-9-10(13-11)15-19-14-9)5-1-2-6-7(3-5)18-4-17-6/h1-3H,4H2,(H,13,15,16)/f/h16H

InChI_3D 1S/C11H6N4O4/c16-11-8(12-9-10(13-11)15-19-14-9)5-1-2-6-7(3-5)18-4-17-6/h1-3H,4H2,(H,13,15,16)

AuxInfo 1/1/N:1,2,3,11,4,5,6,7,8,9,10,12,13,14,15,19,17,18,16/F:m/rA:25nCCCCCCCCCCCNNNNOOOOHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s7;;d7s8;s9d10;d8;d9;s14s15;s5s11;s6s11;s10;s1;s2;s3;s11;s11;s19;/rC:-1.7378,-.0067,0;-2.6124,.4897,0;-.8718,1.4981,0;-.8675,.4975,0;-2.608,1.4954,0;-1.7366,2.0002,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-2.9492,3.0888,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-3.3573,2.1682,0;-1.9474,2.985,0;-.8653,-1.507,0;-1.7356,-.5067,0;-3.045,.2391,0;-.439,1.7485,0;-3.425,3.2426,0;-2.846,3.5781,0;-.8646,-2.007,0;

Duplicates CHEMBL108620_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108620_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108620_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108620_t0.sdf

Formula	C₁₁H₆N₄O₄
MW	258.19
InChIKey	RKFGTQFZMGEHCR-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.1141
PSA	103.39
MR	60.916
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.49962
PM7_Total_Energy_ev	-3352.12993
PM7_Electronic_Energy_ev	-19892.79915
PM7_Dipole_Debye	4.59664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-2.726
PM7_COSMO_Area_square_ang	245.25
PM7_COSMO_Volue_cubic_ang	257.67
PM7_Electron_Affinity_ev	2.726
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	6.568
PM7_Global_Hardness_ev	3.284
PM7_Global_Softness_ev	0.30450669914738127
PM7_Chemical_Potential_ev	-6.01
PM7_Electronigativity_ev	6.01
PM7_Back_Donation_Energy_ev	-0.821
PM7_Electrophilicity_ev	5.4994062119366625
OPENEYE_Name	6-(1,3-benzodioxol-5-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc2c(cc1c3c(nc4c(n3)non4)O)OCO2
Canonical_SMILES	Oc1nc2nonc2nc1c1ccc2c(c1)OCO2
InChI	1/C11H6N4O4/c16-11-8(12-9-10(13-11)15-19-14-9)5-1-2-6-7(3-5)18-4-17-6/h1-3H,4H2,(H,13,15,16)/f/h16H
InChI_3D	1S/C11H6N4O4/c16-11-8(12-9-10(13-11)15-19-14-9)5-1-2-6-7(3-5)18-4-17-6/h1-3H,4H2,(H,13,15,16)
AuxInfo	1/1/N:1,2,3,11,4,5,6,7,8,9,10,12,13,14,15,19,17,18,16/F:m/rA:25nCCCCCCCCCCCNNNNOOOOHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s7;;d7s8;s9d10;d8;d9;s14s15;s5s11;s6s11;s10;s1;s2;s3;s11;s11;s19;/rC:-1.7378,-.0067,0;-2.6124,.4897,0;-.8718,1.4981,0;-.8675,.4975,0;-2.608,1.4954,0;-1.7366,2.0002,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-2.9492,3.0888,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-3.3573,2.1682,0;-1.9474,2.985,0;-.8653,-1.507,0;-1.7356,-.5067,0;-3.045,.2391,0;-.439,1.7485,0;-3.425,3.2426,0;-2.846,3.5781,0;-.8646,-2.007,0;
Duplicates	CHEMBL108620_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108620_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108620_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108620_t0.sdf