CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50092 (14308)

Formula C₅H₄N₄

MW 120.11

InChIKey APXRHPDHORGIEB-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.3529

PSA 54.46

MR 31.6837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.60431

PM7_Total_Energy_ev -1410.93652

PM7_Electronic_Energy_ev -6264.41716

PM7_Dipole_Debye 3.03003

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.941

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 138.99

PM7_COSMO_Volue_cubic_ang 131.3

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 9.941

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -5.663

PM7_Electronigativity_ev 5.663

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 3.7481964703132307

OPENEYE_Name 1~{H}-pyrazolo[4,3-d]pyrimidine

SMILES c1c2c(cncn2)[nH]n1

Canonical_SMILES c1ncc2c(n1)cn[nH]2

InChI 1/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)/f/h9H

InChI_3D 1S/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)

AuxInfo 1/1/N:2,1,3,4,5,6,8,7,9/F:m/rA:13nCCCCCNNNNHHHH/rB:;;s1;d2s4;s2d3;d1;s3d4;s5s7;s1;s2;s3;s9;/rC:1.8258,-1.8263,0;;-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;-.868,-.5079,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;1.9803,-2.3018,0;0,.5,0;-1.3007,-1.7643,0;1.9803,.2786,0;

Duplicates ChEBI50092

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50092.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50092.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50092.sdf

Formula	C₅H₄N₄
MW	120.11
InChIKey	APXRHPDHORGIEB-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.3529
PSA	54.46
MR	31.6837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.60431
PM7_Total_Energy_ev	-1410.93652
PM7_Electronic_Energy_ev	-6264.41716
PM7_Dipole_Debye	3.03003
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.941
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	138.99
PM7_COSMO_Volue_cubic_ang	131.3
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	9.941
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-5.663
PM7_Electronigativity_ev	5.663
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	3.7481964703132307
OPENEYE_Name	1~{H}-pyrazolo[4,3-d]pyrimidine
SMILES	c1c2c(cncn2)[nH]n1
Canonical_SMILES	c1ncc2c(n1)cn[nH]2
InChI	1/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)/f/h9H
InChI_3D	1S/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)
AuxInfo	1/1/N:2,1,3,4,5,6,8,7,9/F:m/rA:13nCCCCCNNNNHHHH/rB:;;s1;d2s4;s2d3;d1;s3d4;s5s7;s1;s2;s3;s9;/rC:1.8258,-1.8263,0;;-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;-.868,-.5079,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;1.9803,-2.3018,0;0,.5,0;-1.3007,-1.7643,0;1.9803,.2786,0;
Duplicates	ChEBI50092
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50092.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50092.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50092.sdf