CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35589_t0 (11570)

Formula C₅H₄N₄

MW 120.11

InChIKey KDCGOANMDULRCW-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 -0.15

logP 0.3529

PSA 54.46

MR 31.6837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.88118

PM7_Total_Energy_ev -1411.61875

PM7_Electronic_Energy_ev -6276.09282

PM7_Dipole_Debye 3.5977

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.257

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 139.18

PM7_COSMO_Volue_cubic_ang 130.94

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 10.257

PM7_Energy_Gap_ev 9.083

PM7_Global_Hardness_ev 4.5415

PM7_Global_Softness_ev 0.2201915666629968

PM7_Chemical_Potential_ev -5.7155

PM7_Electronigativity_ev 5.7155

PM7_Back_Donation_Energy_ev -1.135375

PM7_Electrophilicity_ev 3.596492375867004

OPENEYE_Name 9~{H}-purine

SMILES c1c2c(ncn1)[nH]cn2

Canonical_SMILES c1ncc2c(n1)[nH]cn2

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

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:1,2,3,4,5,6,8,7,9/F:m/rA:13nCCCCCNNNNHHHH/rB:;;d1;s4;s1d2;s2d5;d3s4;s3s5;s1;s2;s3;s9;/rC:;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,.5,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.9803,-2.3018,0;

Duplicates ChEBI35589_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35589_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35589_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35589_t0.sdf

Formula	C₅H₄N₄
MW	120.11
InChIKey	KDCGOANMDULRCW-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	-0.15
logP	0.3529
PSA	54.46
MR	31.6837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.88118
PM7_Total_Energy_ev	-1411.61875
PM7_Electronic_Energy_ev	-6276.09282
PM7_Dipole_Debye	3.5977
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.257
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	139.18
PM7_COSMO_Volue_cubic_ang	130.94
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	10.257
PM7_Energy_Gap_ev	9.083
PM7_Global_Hardness_ev	4.5415
PM7_Global_Softness_ev	0.2201915666629968
PM7_Chemical_Potential_ev	-5.7155
PM7_Electronigativity_ev	5.7155
PM7_Back_Donation_Energy_ev	-1.135375
PM7_Electrophilicity_ev	3.596492375867004
OPENEYE_Name	9~{H}-purine
SMILES	c1c2c(ncn1)[nH]cn2
Canonical_SMILES	c1ncc2c(n1)[nH]cn2
InChI	1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h9H
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:1,2,3,4,5,6,8,7,9/F:m/rA:13nCCCCCNNNNHHHH/rB:;;d1;s4;s1d2;s2d5;d3s4;s3s5;s1;s2;s3;s9;/rC:;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,.5,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.9803,-2.3018,0;
Duplicates	ChEBI35589_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35589_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35589_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35589_t0.sdf