CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46897_t0 (13726)

Formula C₆H₇N₅O

MW 165.15

InChIKey FZWGECJQACGGTI-GVINCRARNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.83

logP 0.2323

PSA 89.85

MR 43.0124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.02389

PM7_Total_Energy_ev -2056.45843

PM7_Electronic_Energy_ev -10743.68815

PM7_Dipole_Debye 4.86838

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 178.16

PM7_COSMO_Volue_cubic_ang 177.32

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 2.7496996517169743

OPENEYE_Name 2-amino-7-methyl-purin-6-ol

SMILES c1nc2c(n1C)c(nc(n2)N)O

Canonical_SMILES Nc1nc(O)c2c(n1)ncn2C

InChI 1/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/f/h12H,7H2

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

AuxInfo 1/1/N:6,1,2,3,4,5,11,7,8,9,10,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;;d1s3;s3d5;d4s5;s1s2s6;s5;s4;s1;s6;s6;s6;s11;s11;s12;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1349,.7541,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;-.433,1.25,0;

Duplicates ChEBI46897_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46897_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46897_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46897_t0.sdf

Formula	C₆H₇N₅O
MW	165.15
InChIKey	FZWGECJQACGGTI-GVINCRARNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.83
logP	0.2323
PSA	89.85
MR	43.0124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.02389
PM7_Total_Energy_ev	-2056.45843
PM7_Electronic_Energy_ev	-10743.68815
PM7_Dipole_Debye	4.86838
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	178.16
PM7_COSMO_Volue_cubic_ang	177.32
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	2.7496996517169743
OPENEYE_Name	2-amino-7-methyl-purin-6-ol
SMILES	c1nc2c(n1C)c(nc(n2)N)O
Canonical_SMILES	Nc1nc(O)c2c(n1)ncn2C
InChI	1/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/f/h12H,7H2
InChI_3D	1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)
AuxInfo	1/1/N:6,1,2,3,4,5,11,7,8,9,10,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;;d1s3;s3d5;d4s5;s1s2s6;s5;s4;s1;s6;s6;s6;s11;s11;s12;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1349,.7541,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;-.433,1.25,0;
Duplicates	ChEBI46897_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46897_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46897_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46897_t0.sdf