CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28664 (8332)

Formula C₆H₇N₅O

MW 165.15

InChIKey FZWGECJQACGGTI-HYFQGNCWNA-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 30.06822

PM7_Total_Energy_ev -2056.89426

PM7_Electronic_Energy_ev -10755.10549

PM7_Dipole_Debye 3.34493

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 178.05

PM7_COSMO_Volue_cubic_ang 177.53

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.4612669196894195

OPENEYE_Name 2-amino-7-methyl-1~{H}-purin-6-one

SMILES c1nc2c(n1C)c(=O)[nH]c(n2)N

Canonical_SMILES Nc1nc2ncn(c2c(=O)[nH]1)C

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/h10H,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:6,1,2,3,4,5,11,7,8,10,9,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;;d1s3;s3d5;s1s2s6;s4s5;s5;d4;s1;s6;s6;s6;s10;s11;s11;/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;1.8258,-.1969,0;-.868,-.5079,0;-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;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates ChEBI28664;ChEBI46897_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28664.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28664.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28664.sdf

Formula	C₆H₇N₅O
MW	165.15
InChIKey	FZWGECJQACGGTI-HYFQGNCWNA-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	30.06822
PM7_Total_Energy_ev	-2056.89426
PM7_Electronic_Energy_ev	-10755.10549
PM7_Dipole_Debye	3.34493
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	178.05
PM7_COSMO_Volue_cubic_ang	177.53
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.4612669196894195
OPENEYE_Name	2-amino-7-methyl-1~{H}-purin-6-one
SMILES	c1nc2c(n1C)c(=O)[nH]c(n2)N
Canonical_SMILES	Nc1nc2ncn(c2c(=O)[nH]1)C
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/h10H,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:6,1,2,3,4,5,11,7,8,10,9,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;;d1s3;s3d5;s1s2s6;s4s5;s5;d4;s1;s6;s6;s6;s10;s11;s11;/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;1.8258,-.1969,0;-.868,-.5079,0;-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;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	ChEBI28664;ChEBI46897_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28664.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28664.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28664.sdf