CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27564 (7682)

Formula C₆H₇N₅O

MW 165.15

InChIKey XHBSBNYEHDQRCP-XLKFYZMLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP -0.18

PSA 89.59

MR 43.8151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.3313

PM7_Total_Energy_ev -2056.65764

PM7_Electronic_Energy_ev -10822.12093

PM7_Dipole_Debye 5.51643

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 176.21

PM7_COSMO_Volue_cubic_ang 175.75

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.835

PM7_Global_Hardness_ev 4.4175

PM7_Global_Softness_ev 0.22637238256932654

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -1.104375

PM7_Electrophilicity_ev 2.437378636106395

OPENEYE_Name 2-amino-3-methyl-7~{H}-purin-6-one

SMILES c1nc2c([nH]1)c(=O)nc(n2C)N

Canonical_SMILES Cn1c(N)nc(=O)c2c1nc[nH]2

InChI 1/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)/f/h8H,7H2

InChI_3D 1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)

AuxInfo 1/1/N:6,1,2,3,4,5,11,9,7,8,10,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;;d1s3;s4d5;s1s2;s3s5s6;s5;d4;s1;s6;s6;s6;s9;s11;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-.0006,-3.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;1.9803,.2786,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;

Duplicates ChEBI27564;ChEBI46892_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27564.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27564.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27564.sdf

Formula	C₆H₇N₅O
MW	165.15
InChIKey	XHBSBNYEHDQRCP-XLKFYZMLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	-0.18
PSA	89.59
MR	43.8151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.3313
PM7_Total_Energy_ev	-2056.65764
PM7_Electronic_Energy_ev	-10822.12093
PM7_Dipole_Debye	5.51643
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	176.21
PM7_COSMO_Volue_cubic_ang	175.75
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.835
PM7_Global_Hardness_ev	4.4175
PM7_Global_Softness_ev	0.22637238256932654
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-1.104375
PM7_Electrophilicity_ev	2.437378636106395
OPENEYE_Name	2-amino-3-methyl-7~{H}-purin-6-one
SMILES	c1nc2c([nH]1)c(=O)nc(n2C)N
Canonical_SMILES	Cn1c(N)nc(=O)c2c1nc[nH]2
InChI	1/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)/f/h8H,7H2
InChI_3D	1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)
AuxInfo	1/1/N:6,1,2,3,4,5,11,9,7,8,10,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;;d1s3;s4d5;s1s2;s3s5s6;s5;d4;s1;s6;s6;s6;s9;s11;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-.0006,-3.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;1.9803,.2786,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;
Duplicates	ChEBI27564;ChEBI46892_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27564.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27564.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27564.sdf