CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16652 (13067)

Formula C₁₃H₁₁N₇O

MW 281.28

InChIKey VFVAQKKPFOPZEA-KHCWMJRFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP 2.028

PSA 136.72

MR 77.1208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.9183

PM7_Total_Energy_ev -3342.63176

PM7_Electronic_Energy_ev -22291.9416

PM7_Dipole_Debye 3.85898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 292.73

PM7_COSMO_Volue_cubic_ang 310.41

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 3.2192376702245125

OPENEYE_Name 2,6-bis(2-aminopyrimidin-4-yl)pyridin-3-ol

SMILES c1cc(nc(c1O)c2ccnc(n2)N)c3ccnc(n3)N

Canonical_SMILES Nc1nccc(n1)c1ccc(c(n1)c1ccnc(n1)N)O

InChI 1/C13H11N7O/c14-12-16-5-3-8(19-12)7-1-2-10(21)11(18-7)9-4-6-17-13(15)20-9/h1-6,21H,(H2,14,16,19)(H2,15,17,20)/f/h14-15H2

InChI_3D 1S/C13H11N7O/c14-12-16-5-3-8(19-12)7-1-2-10(21)11(18-7)9-4-6-17-13(15)20-9/h1-6,21H,(H2,14,16,19)(H2,15,17,20)

AuxInfo 1/1/N:2,1,3,4,5,6,8,9,10,7,11,12,13,19,20,14,15,16,17,18,21/F:m/rA:32nCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3s8;s4;d7s10;;;s5d12;s6d13;d8s11;d9s12;d10s13;s12;s13;s7;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;-2.5981,1.4952,0;2.5981,1.4952,0;-3.4701,1.9952,0;3.4701,1.9952,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;1.735,2.0001,0;.8675,1.5027,0;-2.6071,3.5001,0;2.6071,3.5001,0;-3.4788,3.0001,0;3.4788,3.0001,0;0,2.0104,0;-1.7352,3.0001,0;1.7352,3.0001,0;-2.6072,4.5001,0;2.6072,4.5001,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;-2.596,.9952,0;2.596,.9952,0;-3.9016,1.7427,0;3.9016,1.7427,0;-3.0402,4.7501,0;-2.1742,4.7501,0;3.0402,4.7501,0;2.1742,4.7501,0;1.7321,-.5038,0;

Duplicates DB16652

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16652.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16652.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16652.sdf

Formula	C₁₃H₁₁N₇O
MW	281.28
InChIKey	VFVAQKKPFOPZEA-KHCWMJRFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	2.028
PSA	136.72
MR	77.1208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.9183
PM7_Total_Energy_ev	-3342.63176
PM7_Electronic_Energy_ev	-22291.9416
PM7_Dipole_Debye	3.85898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	292.73
PM7_COSMO_Volue_cubic_ang	310.41
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	3.2192376702245125
OPENEYE_Name	2,6-bis(2-aminopyrimidin-4-yl)pyridin-3-ol
SMILES	c1cc(nc(c1O)c2ccnc(n2)N)c3ccnc(n3)N
Canonical_SMILES	Nc1nccc(n1)c1ccc(c(n1)c1ccnc(n1)N)O
InChI	1/C13H11N7O/c14-12-16-5-3-8(19-12)7-1-2-10(21)11(18-7)9-4-6-17-13(15)20-9/h1-6,21H,(H2,14,16,19)(H2,15,17,20)/f/h14-15H2
InChI_3D	1S/C13H11N7O/c14-12-16-5-3-8(19-12)7-1-2-10(21)11(18-7)9-4-6-17-13(15)20-9/h1-6,21H,(H2,14,16,19)(H2,15,17,20)
AuxInfo	1/1/N:2,1,3,4,5,6,8,9,10,7,11,12,13,19,20,14,15,16,17,18,21/F:m/rA:32nCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3s8;s4;d7s10;;;s5d12;s6d13;d8s11;d9s12;d10s13;s12;s13;s7;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;-2.5981,1.4952,0;2.5981,1.4952,0;-3.4701,1.9952,0;3.4701,1.9952,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;1.735,2.0001,0;.8675,1.5027,0;-2.6071,3.5001,0;2.6071,3.5001,0;-3.4788,3.0001,0;3.4788,3.0001,0;0,2.0104,0;-1.7352,3.0001,0;1.7352,3.0001,0;-2.6072,4.5001,0;2.6072,4.5001,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;-2.596,.9952,0;2.596,.9952,0;-3.9016,1.7427,0;3.9016,1.7427,0;-3.0402,4.7501,0;-2.1742,4.7501,0;3.0402,4.7501,0;2.1742,4.7501,0;1.7321,-.5038,0;
Duplicates	DB16652
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16652.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16652.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16652.sdf