CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192684_t0 (2535104)

Formula C₁₁H₉N₅O₃

MW 259.22

InChIKey UGRPFQBYAKWRAF-BRPDOHAHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 1.5436

PSA 106.19

MR 65.4527

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.58054

PM7_Total_Energy_ev -3284.25176

PM7_Electronic_Energy_ev -19874.43813

PM7_Dipole_Debye 4.64879

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -2.425

PM7_COSMO_Area_square_ang 265.48

PM7_COSMO_Volue_cubic_ang 276.79

PM7_Electron_Affinity_ev 2.425

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 6.231

PM7_Global_Hardness_ev 3.1155

PM7_Global_Softness_ev 0.3209757663296421

PM7_Chemical_Potential_ev -5.5405

PM7_Electronigativity_ev 5.5405

PM7_Back_Donation_Energy_ev -0.778875

PM7_Electrophilicity_ev 4.926519057936126

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

SMILES c1cc(ccc1Nc2c(nc3c(n2)non3)O)OC

Canonical_SMILES COc1ccc(cc1)Nc1nc2nonc2nc1O

InChI 1/C11H9N5O3/c1-18-7-4-2-6(3-5-7)12-10-11(17)14-9-8(13-10)15-19-16-9/h2-5H,1H3,(H,12,13,15)(H,14,16,17)/f/h12,17H

InChI_3D 1S/C11H9N5O3/c1-18-7-4-2-6(3-5-7)12-10-11(17)14-9-8(13-10)15-19-16-9/h2-5H,1H3,(H,12,13,15)(H,14,16,17)

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,8,9,10,16,12,13,14,15,18,19,17/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCNNNNNOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;;s7d9;s8d10;d7;d8;s5s9;s14s15;s10;s6s11;s1;s2;s3;s4;s11;s11;s11;s16;s18;/rC:-1.7393,1.9924,0;-.0043,1.9975,0;-1.7423,2.9976,0;-.0073,3.0027,0;-.8704,1.4975,0;-.8762,3.5079,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;-1.7466,5.0053,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-.8675,.4975,0;3.2858,-.5036,0;-.8653,-1.507,0;-.8791,4.5079,0;-2.1713,1.7406,0;.429,1.7481,0;-2.1767,3.2451,0;.4258,3.2527,0;-1.9954,4.5716,0;-1.4979,5.4391,0;-2.1804,5.2541,0;-1.2998,.2462,0;-.8646,-2.007,0;

Duplicates CHEMBL5192684_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192684_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192684_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192684_t0.sdf

Formula	C₁₁H₉N₅O₃
MW	259.22
InChIKey	UGRPFQBYAKWRAF-BRPDOHAHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	1.5436
PSA	106.19
MR	65.4527
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.58054
PM7_Total_Energy_ev	-3284.25176
PM7_Electronic_Energy_ev	-19874.43813
PM7_Dipole_Debye	4.64879
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-2.425
PM7_COSMO_Area_square_ang	265.48
PM7_COSMO_Volue_cubic_ang	276.79
PM7_Electron_Affinity_ev	2.425
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	6.231
PM7_Global_Hardness_ev	3.1155
PM7_Global_Softness_ev	0.3209757663296421
PM7_Chemical_Potential_ev	-5.5405
PM7_Electronigativity_ev	5.5405
PM7_Back_Donation_Energy_ev	-0.778875
PM7_Electrophilicity_ev	4.926519057936126
OPENEYE_Name	6-(4-methoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc(ccc1Nc2c(nc3c(n2)non3)O)OC
Canonical_SMILES	COc1ccc(cc1)Nc1nc2nonc2nc1O
InChI	1/C11H9N5O3/c1-18-7-4-2-6(3-5-7)12-10-11(17)14-9-8(13-10)15-19-16-9/h2-5H,1H3,(H,12,13,15)(H,14,16,17)/f/h12,17H
InChI_3D	1S/C11H9N5O3/c1-18-7-4-2-6(3-5-7)12-10-11(17)14-9-8(13-10)15-19-16-9/h2-5H,1H3,(H,12,13,15)(H,14,16,17)
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,8,9,10,16,12,13,14,15,18,19,17/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCNNNNNOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;;s7d9;s8d10;d7;d8;s5s9;s14s15;s10;s6s11;s1;s2;s3;s4;s11;s11;s11;s16;s18;/rC:-1.7393,1.9924,0;-.0043,1.9975,0;-1.7423,2.9976,0;-.0073,3.0027,0;-.8704,1.4975,0;-.8762,3.5079,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;-1.7466,5.0053,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-.8675,.4975,0;3.2858,-.5036,0;-.8653,-1.507,0;-.8791,4.5079,0;-2.1713,1.7406,0;.429,1.7481,0;-2.1767,3.2451,0;.4258,3.2527,0;-1.9954,4.5716,0;-1.4979,5.4391,0;-2.1804,5.2541,0;-1.2998,.2462,0;-.8646,-2.007,0;
Duplicates	CHEMBL5192684_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192684_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192684_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192684_t0.sdf