CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06625 (5965)

Formula C₁₆H₁₅N₇O

MW 321.34

InChIKey HQSBCDPYXDGTCL-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 3.1648

PSA 121.67

MR 90.3438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.42265

PM7_Total_Energy_ev -3763.36524

PM7_Electronic_Energy_ev -27939.69919

PM7_Dipole_Debye 4.08746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.333

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 334.44

PM7_COSMO_Volue_cubic_ang 364.64

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 8.333

PM7_Energy_Gap_ev 7.084

PM7_Global_Hardness_ev 3.542

PM7_Global_Softness_ev 0.282326369282891

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -0.8855

PM7_Electrophilicity_ev 3.2402147092038396

OPENEYE_Name 3-[(4-amino-3-methyl-phenyl)methyl]-7-(2-furyl)triazolo[4,5-d]pyrimidin-5-amine

SMILES c1cc(oc1)c2c3c(nc(n2)N)n(nn3)Cc4ccc(c(c4)C)N

Canonical_SMILES Nc1nc(c2ccco2)c2c(n1)n(nn2)Cc1ccc(c(c1)C)N

InChI 1/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)/f/h18H2

InChI_3D 1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)

AuxInfo 1/1/N:15,1,4,2,3,6,5,16,8,7,10,12,11,9,13,14,22,23,18,19,17,20,21,24/F:m/rA:39nCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s5;;s3d8;d9;d4s11;s9;;s8;s7;s9;s11d14;d13s14;d17;s13s16s20;s10;s14;s6s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s22;s22;s23;s23;/rC:-.5015,2.5424,0;3.4225,-3.9336,0;3.7331,-4.8896,0;-.8097,1.5895,0;1.7724,-4.4696,0;.4984,2.5412,0;2.4437,-3.7284,0;2.083,-5.4257,0;.868,-.5079,0;3.0649,-5.6405,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;1.4116,-6.1668,0;2.1348,-2.7774,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;1.8258,-1.8263,0;3.3739,-6.5915,0;-1.7333,-2.0149,0;.8121,1.5913,0;-.7955,2.9469,0;3.7566,-3.5615,0;4.2225,-4.9921,0;-1.2852,1.4349,0;1.2835,-4.3649,0;.7915,2.9463,0;1.7822,-6.5025,0;1.0411,-5.8311,0;1.0759,-6.5374,0;2.6103,-2.6229,0;1.6592,-2.9319,0;3.8629,-6.6955,0;3.0393,-6.9631,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates DB06625

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06625.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06625.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06625.sdf

Formula	C₁₆H₁₅N₇O
MW	321.34
InChIKey	HQSBCDPYXDGTCL-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	3.1648
PSA	121.67
MR	90.3438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.42265
PM7_Total_Energy_ev	-3763.36524
PM7_Electronic_Energy_ev	-27939.69919
PM7_Dipole_Debye	4.08746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.333
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	334.44
PM7_COSMO_Volue_cubic_ang	364.64
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	8.333
PM7_Energy_Gap_ev	7.084
PM7_Global_Hardness_ev	3.542
PM7_Global_Softness_ev	0.282326369282891
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-0.8855
PM7_Electrophilicity_ev	3.2402147092038396
OPENEYE_Name	3-[(4-amino-3-methyl-phenyl)methyl]-7-(2-furyl)triazolo[4,5-d]pyrimidin-5-amine
SMILES	c1cc(oc1)c2c3c(nc(n2)N)n(nn3)Cc4ccc(c(c4)C)N
Canonical_SMILES	Nc1nc(c2ccco2)c2c(n1)n(nn2)Cc1ccc(c(c1)C)N
InChI	1/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)/f/h18H2
InChI_3D	1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
AuxInfo	1/1/N:15,1,4,2,3,6,5,16,8,7,10,12,11,9,13,14,22,23,18,19,17,20,21,24/F:m/rA:39nCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s5;;s3d8;d9;d4s11;s9;;s8;s7;s9;s11d14;d13s14;d17;s13s16s20;s10;s14;s6s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s22;s22;s23;s23;/rC:-.5015,2.5424,0;3.4225,-3.9336,0;3.7331,-4.8896,0;-.8097,1.5895,0;1.7724,-4.4696,0;.4984,2.5412,0;2.4437,-3.7284,0;2.083,-5.4257,0;.868,-.5079,0;3.0649,-5.6405,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;1.4116,-6.1668,0;2.1348,-2.7774,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;1.8258,-1.8263,0;3.3739,-6.5915,0;-1.7333,-2.0149,0;.8121,1.5913,0;-.7955,2.9469,0;3.7566,-3.5615,0;4.2225,-4.9921,0;-1.2852,1.4349,0;1.2835,-4.3649,0;.7915,2.9463,0;1.7822,-6.5025,0;1.0411,-5.8311,0;1.0759,-6.5374,0;2.6103,-2.6229,0;1.6592,-2.9319,0;3.8629,-6.6955,0;3.0393,-6.9631,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	DB06625
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06625.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06625.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06625.sdf