CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106522_t0 (6886)

Formula C₁₃H₁₂N₄O₅

MW 304.26

InChIKey DCQJRKKXEBVLAN-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.4112

PSA 112.62

MR 74.329

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.28432

PM7_Total_Energy_ev -3973.86354

PM7_Electronic_Energy_ev -26746.33371

PM7_Dipole_Debye 5.88522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev -2.67

PM7_COSMO_Area_square_ang 298.71

PM7_COSMO_Volue_cubic_ang 327.23

PM7_Electron_Affinity_ev 2.67

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 6.742

PM7_Global_Hardness_ev 3.371

PM7_Global_Softness_ev 0.29664787896766537

PM7_Chemical_Potential_ev -6.041

PM7_Electronigativity_ev 6.041

PM7_Back_Donation_Energy_ev -0.84275

PM7_Electrophilicity_ev 5.4128865321862945

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

SMILES c1c(cc(c(c1OC)OC)OC)c2c(nc3c(n2)non3)O

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nc2nonc2nc1O

InChI 1/C13H12N4O5/c1-19-7-4-6(5-8(20-2)10(7)21-3)9-13(18)15-12-11(14-9)16-22-17-12/h4-5H,1-3H3,(H,15,17,18)/f/h18H

InChI_3D 1S/C13H12N4O5/c1-19-7-4-6(5-8(20-2)10(7)21-3)9-13(18)15-12-11(14-9)16-22-17-12/h4-5H,1-3H3,(H,15,17,18)

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,7,6,8,9,10,14,15,16,17,19,20,21,22,18/E:(1,2)(4,5)(7,8)(19,20)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s7;;;;d7s8;s9d10;d8;d9;s16s17;s10;s4s11;s5s12;s6s13;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s19;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-.8675,.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;-2.6115,1.4976,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-3.4598,-1.0125,0;-2.6054,3.4976,0;-4.3435,1.4926,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-3.4657,-.0126,0;-1.7394,2.9976,0;-3.4789,1.9951,0;-1.7284,-.5076,0;-.4348,1.7481,0;-2.9598,-1.0096,0;-3.9598,-1.0155,0;-3.4569,-1.5125,0;-2.8555,3.0646,0;-2.3554,3.9306,0;-3.0384,3.7476,0;-4.5948,1.9248,0;-4.0922,1.0603,0;-4.7758,1.2413,0;-.8646,-2.007,0;

Duplicates CHEMBL106522_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106522_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106522_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106522_t0.sdf

Formula	C₁₃H₁₂N₄O₅
MW	304.26
InChIKey	DCQJRKKXEBVLAN-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.4112
PSA	112.62
MR	74.329
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.28432
PM7_Total_Energy_ev	-3973.86354
PM7_Electronic_Energy_ev	-26746.33371
PM7_Dipole_Debye	5.88522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	-2.67
PM7_COSMO_Area_square_ang	298.71
PM7_COSMO_Volue_cubic_ang	327.23
PM7_Electron_Affinity_ev	2.67
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	6.742
PM7_Global_Hardness_ev	3.371
PM7_Global_Softness_ev	0.29664787896766537
PM7_Chemical_Potential_ev	-6.041
PM7_Electronigativity_ev	6.041
PM7_Back_Donation_Energy_ev	-0.84275
PM7_Electrophilicity_ev	5.4128865321862945
OPENEYE_Name	6-(3,4,5-trimethoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1c(cc(c(c1OC)OC)OC)c2c(nc3c(n2)non3)O
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nc2nonc2nc1O
InChI	1/C13H12N4O5/c1-19-7-4-6(5-8(20-2)10(7)21-3)9-13(18)15-12-11(14-9)16-22-17-12/h4-5H,1-3H3,(H,15,17,18)/f/h18H
InChI_3D	1S/C13H12N4O5/c1-19-7-4-6(5-8(20-2)10(7)21-3)9-13(18)15-12-11(14-9)16-22-17-12/h4-5H,1-3H3,(H,15,17,18)
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,7,6,8,9,10,14,15,16,17,19,20,21,22,18/E:(1,2)(4,5)(7,8)(19,20)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s7;;;;d7s8;s9d10;d8;d9;s16s17;s10;s4s11;s5s12;s6s13;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s19;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-.8675,.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;-2.6115,1.4976,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-3.4598,-1.0125,0;-2.6054,3.4976,0;-4.3435,1.4926,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-3.4657,-.0126,0;-1.7394,2.9976,0;-3.4789,1.9951,0;-1.7284,-.5076,0;-.4348,1.7481,0;-2.9598,-1.0096,0;-3.9598,-1.0155,0;-3.4569,-1.5125,0;-2.8555,3.0646,0;-2.3554,3.9306,0;-3.0384,3.7476,0;-4.5948,1.9248,0;-4.0922,1.0603,0;-4.7758,1.2413,0;-.8646,-2.007,0;
Duplicates	CHEMBL106522_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106522_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106522_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106522_t0.sdf