CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06529 (5902)

Formula C₁₇H₁₁N₅O

MW 301.31

InChIKey OQJFBUOFGHPMSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.4173

PSA 73.04

MR 83.8875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.27759

PM7_Total_Energy_ev -3459.66157

PM7_Electronic_Energy_ev -24220.10257

PM7_Dipole_Debye 0.98223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.649

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 311.66

PM7_COSMO_Volue_cubic_ang 339.46

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 9.649

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -5.476

PM7_Electronigativity_ev 5.476

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 3.59292786963815

OPENEYE_Name 2-pyridyl-[7-(4-pyridyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

SMILES c1ccnc(c1)C(=O)c2cnn3c2nccc3c4ccncc4

Canonical_SMILES O=C(c1cnn2c1nccc2c1ccncc1)c1ccccn1

InChI 1/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H

InChI_3D 1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H

AuxInfo 1/0/N:1,2,3,4,5,14,6,7,8,15,9,10,11,12,16,17,13,18,19,21,20,22,23/E:(4,5)(8,9)/rA:34nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s4d5;s9;d3;d11;;s14;s10d14;s11s12;s7d8;d6s12;d9;s13d15;s13s16s20;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;/rC:5.6295,-1.9364,0;5.9441,-2.8857,0;4.6513,-1.7285,0;.0005,2.0054,0;1.7355,2.0054,0;5.2736,-3.6346,0;.0005,3.0106,0;1.7355,3.0106,0;3.2858,-.5036,0;.868,1.5079,0;2.6938,-1.3184,0;3.9809,-2.4774,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;3.0028,-2.2695,0;.868,3.5183,0;4.2886,-3.4343,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;2.3336,-3.0126,0;5.963,-1.5638,0;6.4336,-2.9875,0;4.4961,-1.2532,0;-.4321,1.7548,0;2.1682,1.7548,0;5.4309,-4.1092,0;-.4332,3.2593,0;2.1692,3.2593,0;3.7858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;

Duplicates DB06529

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06529.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06529.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06529.sdf

Formula	C₁₇H₁₁N₅O
MW	301.31
InChIKey	OQJFBUOFGHPMSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.4173
PSA	73.04
MR	83.8875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.27759
PM7_Total_Energy_ev	-3459.66157
PM7_Electronic_Energy_ev	-24220.10257
PM7_Dipole_Debye	0.98223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.649
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	311.66
PM7_COSMO_Volue_cubic_ang	339.46
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	9.649
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-5.476
PM7_Electronigativity_ev	5.476
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	3.59292786963815
OPENEYE_Name	2-pyridyl-[7-(4-pyridyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILES	c1ccnc(c1)C(=O)c2cnn3c2nccc3c4ccncc4
Canonical_SMILES	O=C(c1cnn2c1nccc2c1ccncc1)c1ccccn1
InChI	1/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H
InChI_3D	1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H
AuxInfo	1/0/N:1,2,3,4,5,14,6,7,8,15,9,10,11,12,16,17,13,18,19,21,20,22,23/E:(4,5)(8,9)/rA:34nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s4d5;s9;d3;d11;;s14;s10d14;s11s12;s7d8;d6s12;d9;s13d15;s13s16s20;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;/rC:5.6295,-1.9364,0;5.9441,-2.8857,0;4.6513,-1.7285,0;.0005,2.0054,0;1.7355,2.0054,0;5.2736,-3.6346,0;.0005,3.0106,0;1.7355,3.0106,0;3.2858,-.5036,0;.868,1.5079,0;2.6938,-1.3184,0;3.9809,-2.4774,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;3.0028,-2.2695,0;.868,3.5183,0;4.2886,-3.4343,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;2.3336,-3.0126,0;5.963,-1.5638,0;6.4336,-2.9875,0;4.4961,-1.2532,0;-.4321,1.7548,0;2.1682,1.7548,0;5.4309,-4.1092,0;-.4332,3.2593,0;2.1692,3.2593,0;3.7858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;
Duplicates	DB06529
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06529.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06529.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06529.sdf