CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02489 (2760)

Formula C₆H₇N₅O

MW 165.15

InChIKey UUWJNBOCAPUTBK-HYFQGNCWNA-N

Entry_Date 2023-09-01

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 27.35199

PM7_Total_Energy_ev -2057.00932

PM7_Electronic_Energy_ev -10700.76471

PM7_Dipole_Debye 7.47036

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.217

PM7_COSMO_Area_square_ang 180.7

PM7_COSMO_Volue_cubic_ang 179.01

PM7_Electron_Affinity_ev 0.217

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 8.685

PM7_Global_Hardness_ev 4.3425

PM7_Global_Softness_ev 0.23028209556706966

PM7_Chemical_Potential_ev -4.5595

PM7_Electronigativity_ev 4.5595

PM7_Back_Donation_Energy_ev -1.085625

PM7_Electrophilicity_ev 2.393671876799079

OPENEYE_Name 2-amino-9-methyl-1~{H}-purin-6-one

SMILES c1nc2c(n1C)nc([nH]c2=O)N

Canonical_SMILES Nc1[nH]c(=O)c2c(n1)n(C)cn2

InChI 1/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)/f/h10H,7H2

InChI_3D 1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/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;;;d1s2;s3d5;s1s3s6;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;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates DB02489

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02489.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02489.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02489.sdf

Formula	C₆H₇N₅O
MW	165.15
InChIKey	UUWJNBOCAPUTBK-HYFQGNCWNA-N
Entry_Date	2023-09-01
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	27.35199
PM7_Total_Energy_ev	-2057.00932
PM7_Electronic_Energy_ev	-10700.76471
PM7_Dipole_Debye	7.47036
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.217
PM7_COSMO_Area_square_ang	180.7
PM7_COSMO_Volue_cubic_ang	179.01
PM7_Electron_Affinity_ev	0.217
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	8.685
PM7_Global_Hardness_ev	4.3425
PM7_Global_Softness_ev	0.23028209556706966
PM7_Chemical_Potential_ev	-4.5595
PM7_Electronigativity_ev	4.5595
PM7_Back_Donation_Energy_ev	-1.085625
PM7_Electrophilicity_ev	2.393671876799079
OPENEYE_Name	2-amino-9-methyl-1~{H}-purin-6-one
SMILES	c1nc2c(n1C)nc([nH]c2=O)N
Canonical_SMILES	Nc1[nH]c(=O)c2c(n1)n(C)cn2
InChI	1/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)/f/h10H,7H2
InChI_3D	1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/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;;;d1s2;s3d5;s1s3s6;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;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	DB02489
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02489.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02489.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02489.sdf