CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179178 (95219)

Formula C₅H₄N₄O

MW 136.11

InChIKey YPDSIEMYVQERLJ-DEPUQRHONA-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 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP -0.3538

PSA 74.43

MR 34.5094

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.99927

PM7_Total_Energy_ev -1707.71786

PM7_Electronic_Energy_ev -7708.39274

PM7_Dipole_Debye 1.34651

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 148.99

PM7_COSMO_Volue_cubic_ang 141.63

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -5.459

PM7_Electronigativity_ev 5.459

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 3.4451654335260113

OPENEYE_Name 7,9-dihydropurin-8-one

SMILES c1c2c(ncn1)[nH]c(=O)[nH]2

Canonical_SMILES O=c1[nH]c2c([nH]1)cncn2

InChI 1/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)/f/h8-9H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/F:m/rA:14nCCCCCNNNNOHHHH/rB:;d1;s3;;s1d2;s2d4;s3s5;s4s5;d5;s1;s2;s8;s9;/rC:;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;3.4178,-1.0114,0;0,.5,0;-1.3007,-1.7643,0;1.9803,.2786,0;1.9803,-2.3018,0;

Duplicates ChEBI179178

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179178.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179178.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179178.sdf

Formula	C₅H₄N₄O
MW	136.11
InChIKey	YPDSIEMYVQERLJ-DEPUQRHONA-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	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	-0.3538
PSA	74.43
MR	34.5094
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.99927
PM7_Total_Energy_ev	-1707.71786
PM7_Electronic_Energy_ev	-7708.39274
PM7_Dipole_Debye	1.34651
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	148.99
PM7_COSMO_Volue_cubic_ang	141.63
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-5.459
PM7_Electronigativity_ev	5.459
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	3.4451654335260113
OPENEYE_Name	7,9-dihydropurin-8-one
SMILES	c1c2c(ncn1)[nH]c(=O)[nH]2
Canonical_SMILES	O=c1[nH]c2c([nH]1)cncn2
InChI	1/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)/f/h8-9H
InChI_3D	1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/F:m/rA:14nCCCCCNNNNOHHHH/rB:;d1;s3;;s1d2;s2d4;s3s5;s4s5;d5;s1;s2;s8;s9;/rC:;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;3.4178,-1.0114,0;0,.5,0;-1.3007,-1.7643,0;1.9803,.2786,0;1.9803,-2.3018,0;
Duplicates	ChEBI179178
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179178.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179178.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179178.sdf