CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35586_t0 (11567)

Formula C₅H₄N₄

MW 120.11

InChIKey KDCGOANMDULRCW-BRMMOCHJNA-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 -0.28

logP 0.3529

PSA 54.46

MR 31.6837

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.01181

PM7_Total_Energy_ev -1410.61659

PM7_Electronic_Energy_ev -6278.78814

PM7_Dipole_Debye 7.70582

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.161

PM7_LUMO_Energy_ev -1.447

PM7_COSMO_Area_square_ang 138.8

PM7_COSMO_Volue_cubic_ang 130.56

PM7_Electron_Affinity_ev 1.447

PM7_Ionization_Energy_ev 10.161

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev -5.804

PM7_Electronigativity_ev 5.804

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 3.865781042001377

OPENEYE_Name 1~{H}-purine

SMILES c1c-2ncnc2nc[nH]1

Canonical_SMILES [nH]1cnc2c(c1)ncn2

InChI 1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h6H

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

AuxInfo 1/1/N:1,3,2,4,5,9,6,8,7/F:m/rA:13nCCCCCNNNNHHHH/rB:;;d1;s4;d2s4;s2d5;d3s5;s1s3;s1;s2;s3;s9;/rC:;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,.5,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-1.3017,-.2592,0;

Duplicates ChEBI35586_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35586_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35586_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35586_t0.sdf

Formula	C₅H₄N₄
MW	120.11
InChIKey	KDCGOANMDULRCW-BRMMOCHJNA-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	-0.28
logP	0.3529
PSA	54.46
MR	31.6837
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.01181
PM7_Total_Energy_ev	-1410.61659
PM7_Electronic_Energy_ev	-6278.78814
PM7_Dipole_Debye	7.70582
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.161
PM7_LUMO_Energy_ev	-1.447
PM7_COSMO_Area_square_ang	138.8
PM7_COSMO_Volue_cubic_ang	130.56
PM7_Electron_Affinity_ev	1.447
PM7_Ionization_Energy_ev	10.161
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	-5.804
PM7_Electronigativity_ev	5.804
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	3.865781042001377
OPENEYE_Name	1~{H}-purine
SMILES	c1c-2ncnc2nc[nH]1
Canonical_SMILES	[nH]1cnc2c(c1)ncn2
InChI	1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h6H
InChI_3D	1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
AuxInfo	1/1/N:1,3,2,4,5,9,6,8,7/F:m/rA:13nCCCCCNNNNHHHH/rB:;;d1;s4;d2s4;s2d5;d3s5;s1s3;s1;s2;s3;s9;/rC:;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,.5,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-1.3017,-.2592,0;
Duplicates	ChEBI35586_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35586_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35586_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35586_t0.sdf