CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17368 (6338)

Formula C₅H₄N₄O

MW 136.11

InChIKey FDGQSTZJBFJUBT-LVDZCPQANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP -0.3538

PSA 74.43

MR 34.5094

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.61542

PM7_Total_Energy_ev -1707.29798

PM7_Electronic_Energy_ev -7781.17317

PM7_Dipole_Debye 2.68905

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 147.7

PM7_COSMO_Volue_cubic_ang 140.75

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 9.03

PM7_Global_Hardness_ev 4.515

PM7_Global_Softness_ev 0.22148394241417496

PM7_Chemical_Potential_ev -5.277

PM7_Electronigativity_ev 5.277

PM7_Back_Donation_Energy_ev -1.12875

PM7_Electrophilicity_ev 3.083801661129568

OPENEYE_Name 1,7-dihydropurin-6-one

SMILES c1nc2c([nH]1)c(=O)[nH]cn2

Canonical_SMILES O=c1[nH]cnc2c1[nH]cn2

InChI 1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h6,9H

InChI_3D 1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

AuxInfo 1/1/N:1,4,2,3,5,8,6,7,9,10/F:m/rA:14nCCCCCNNNNOHHHH/rB:;d2;;s2;d1s3;s3d4;s1s2;s4s5;d5;s1;s4;s8;s9;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;1.9803,.2786,0;-1.3017,-.2592,0;

Duplicates ChEBI17368

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17368.sdf

Formula	C₅H₄N₄O
MW	136.11
InChIKey	FDGQSTZJBFJUBT-LVDZCPQANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	-0.3538
PSA	74.43
MR	34.5094
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.61542
PM7_Total_Energy_ev	-1707.29798
PM7_Electronic_Energy_ev	-7781.17317
PM7_Dipole_Debye	2.68905
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	147.7
PM7_COSMO_Volue_cubic_ang	140.75
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	9.03
PM7_Global_Hardness_ev	4.515
PM7_Global_Softness_ev	0.22148394241417496
PM7_Chemical_Potential_ev	-5.277
PM7_Electronigativity_ev	5.277
PM7_Back_Donation_Energy_ev	-1.12875
PM7_Electrophilicity_ev	3.083801661129568
OPENEYE_Name	1,7-dihydropurin-6-one
SMILES	c1nc2c([nH]1)c(=O)[nH]cn2
Canonical_SMILES	O=c1[nH]cnc2c1[nH]cn2
InChI	1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h6,9H
InChI_3D	1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
AuxInfo	1/1/N:1,4,2,3,5,8,6,7,9,10/F:m/rA:14nCCCCCNNNNOHHHH/rB:;d2;;s2;d1s3;s3d4;s1s2;s4s5;d5;s1;s4;s8;s9;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;1.9803,.2786,0;-1.3017,-.2592,0;
Duplicates	ChEBI17368
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17368.sdf