CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106522_t1 (6887)

Formula C₁₃H₁₂N₄O₅

MW 304.26

InChIKey DCQJRKKXEBVLAN-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 0.9989

PSA 112.36

MR 75.1317

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.70855

PM7_Total_Energy_ev -3974.57845

PM7_Electronic_Energy_ev -26744.92155

PM7_Dipole_Debye 3.8318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -2.101

PM7_COSMO_Area_square_ang 298.12

PM7_COSMO_Volue_cubic_ang 326.84

PM7_Electron_Affinity_ev 2.101

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -5.732

PM7_Electronigativity_ev 5.732

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 4.524349215092261

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

SMILES c1c(cc(c(c1OC)OC)OC)c2c(=O)[nH]c3c(n2)non3

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nc2nonc2[nH]c1=O

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/h15H

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;s9s10;d8;d9;s16s17;d10;s4s11;s5s12;s6s13;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;/rC:-1.7306,.0001,0;-.861,-1.5012,0;-.8653,-.5012,0;-2.6004,-.5037,0;-1.7308,-2.0051,0;-2.605,-1.5089,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-3.4641,.9976,0;-2.5903,-3.5088,0;-4.986,-1.8872,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-3.4657,-.0024,0;-1.7265,-3.005,0;-4.1193,-2.386,0;-1.7306,.5001,0;-.4273,-1.75,0;-2.9642,.9968,0;-3.9641,.9984,0;-3.4634,1.4976,0;-2.8422,-3.0769,0;-2.3384,-3.9407,0;-3.0223,-3.7607,0;-4.7366,-1.4538,0;-5.2354,-2.3206,0;-5.4194,-1.6378,0;.868,2.0137,0;

Duplicates CHEMBL106522_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106522_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106522_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106522_t1.sdf

Formula	C₁₃H₁₂N₄O₅
MW	304.26
InChIKey	DCQJRKKXEBVLAN-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	0.9989
PSA	112.36
MR	75.1317
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.70855
PM7_Total_Energy_ev	-3974.57845
PM7_Electronic_Energy_ev	-26744.92155
PM7_Dipole_Debye	3.8318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-2.101
PM7_COSMO_Area_square_ang	298.12
PM7_COSMO_Volue_cubic_ang	326.84
PM7_Electron_Affinity_ev	2.101
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-5.732
PM7_Electronigativity_ev	5.732
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	4.524349215092261
OPENEYE_Name	6-(3,4,5-trimethoxyphenyl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1c(cc(c(c1OC)OC)OC)c2c(=O)[nH]c3c(n2)non3
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nc2nonc2[nH]c1=O
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/h15H
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;s9s10;d8;d9;s16s17;d10;s4s11;s5s12;s6s13;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;/rC:-1.7306,.0001,0;-.861,-1.5012,0;-.8653,-.5012,0;-2.6004,-.5037,0;-1.7308,-2.0051,0;-2.605,-1.5089,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-3.4641,.9976,0;-2.5903,-3.5088,0;-4.986,-1.8872,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-3.4657,-.0024,0;-1.7265,-3.005,0;-4.1193,-2.386,0;-1.7306,.5001,0;-.4273,-1.75,0;-2.9642,.9968,0;-3.9641,.9984,0;-3.4634,1.4976,0;-2.8422,-3.0769,0;-2.3384,-3.9407,0;-3.0223,-3.7607,0;-4.7366,-1.4538,0;-5.2354,-2.3206,0;-5.4194,-1.6378,0;.868,2.0137,0;
Duplicates	CHEMBL106522_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106522_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106522_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106522_t1.sdf