CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08461 (8069)

Formula C₁₆H₁₉N₅O

MW 297.36

InChIKey QMAIQPBRCNEJAT-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.0411

PSA 89.85

MR 86.7694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.4556

PM7_Total_Energy_ev -3447.40808

PM7_Electronic_Energy_ev -26658.49274

PM7_Dipole_Debye 1.57932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 311.79

PM7_COSMO_Volue_cubic_ang 359.96

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.643

PM7_Electronigativity_ev 4.643

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.545153364817001

OPENEYE_Name 3-[(4-amino-1-~{tert}-butyl-pyrazolo[5,4-d]pyrimidin-3-yl)methyl]phenol

SMILES c1cc(cc(c1)O)Cc2c3c(ncnc3N)n(n2)C(C)(C)C

Canonical_SMILES Oc1cccc(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C

InChI 1/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)/f/h17H2

InChI_3D 1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)

AuxInfo 1/1/N:12,13,14,1,2,3,4,15,5,7,8,9,6,11,10,16,21,18,17,19,20,22/E:(1,2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;s6;d6;s6;;;;s7s9;s12s13s14;d5s10;s5d11;d9;s10s16s19;s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s21;s21;s22;/rC:2.0808,3.4018,0;1.7759,2.4494,0;3.0637,3.6122,0;3.4268,1.9156,0;-.868,-1.5137,0;.868,-.5079,0;2.4439,1.7052,0;3.7417,2.8701,0;1.8258,-.1969,0;.868,-1.515,0;;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,.7541,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;4.7196,3.0794,0;1.7451,3.7724,0;1.2869,2.3447,0;3.2161,4.0883,0;3.7608,1.5435,0;-1.3007,-1.7643,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;2.6104,.5996,0;1.6593,.9087,0;-.433,1.25,0;.433,1.25,0;4.8734,3.5552,0;

Duplicates DB08461

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08461.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08461.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08461.sdf

Formula	C₁₆H₁₉N₅O
MW	297.36
InChIKey	QMAIQPBRCNEJAT-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.0411
PSA	89.85
MR	86.7694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.4556
PM7_Total_Energy_ev	-3447.40808
PM7_Electronic_Energy_ev	-26658.49274
PM7_Dipole_Debye	1.57932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	311.79
PM7_COSMO_Volue_cubic_ang	359.96
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.643
PM7_Electronigativity_ev	4.643
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.545153364817001
OPENEYE_Name	3-[(4-amino-1-~{tert}-butyl-pyrazolo[5,4-d]pyrimidin-3-yl)methyl]phenol
SMILES	c1cc(cc(c1)O)Cc2c3c(ncnc3N)n(n2)C(C)(C)C
Canonical_SMILES	Oc1cccc(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C
InChI	1/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)/f/h17H2
InChI_3D	1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)
AuxInfo	1/1/N:12,13,14,1,2,3,4,15,5,7,8,9,6,11,10,16,21,18,17,19,20,22/E:(1,2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;s6;d6;s6;;;;s7s9;s12s13s14;d5s10;s5d11;d9;s10s16s19;s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s21;s21;s22;/rC:2.0808,3.4018,0;1.7759,2.4494,0;3.0637,3.6122,0;3.4268,1.9156,0;-.868,-1.5137,0;.868,-.5079,0;2.4439,1.7052,0;3.7417,2.8701,0;1.8258,-.1969,0;.868,-1.515,0;;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,.7541,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;4.7196,3.0794,0;1.7451,3.7724,0;1.2869,2.3447,0;3.2161,4.0883,0;3.7608,1.5435,0;-1.3007,-1.7643,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;2.6104,.5996,0;1.6593,.9087,0;-.433,1.25,0;.433,1.25,0;4.8734,3.5552,0;
Duplicates	DB08461
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08461.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08461.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08461.sdf