CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02377_t1 (2644)

Formula C₅H₅N₅O

MW 151.13

InChIKey UYTPUPDQBNUYGX-CQCWYMDMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP -0.1904

PSA 100.45

MR 38.9138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.59969

PM7_Total_Energy_ev -1907.09728

PM7_Electronic_Energy_ev -9222.89461

PM7_Dipole_Debye 3.13292

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 161.12

PM7_COSMO_Volue_cubic_ang 155.03

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 2.6399275566547797

OPENEYE_Name 2-amino-1,7-dihydropurin-6-one

SMILES c1nc2c([nH]1)c(=O)[nH]c(n2)N

Canonical_SMILES Nc1nc2nc[nH]c2c(=O)[nH]1

InChI 1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/f/h7,10H,6H2

InChI_3D 1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,10,8,6,9,7,11/F:m/rA:16nCCCCCNNNNNOHHHHH/rB:;d2;s2;;d1s3;s4s5;s1s2;s3d5;s5;d4;s1;s7;s8;s10;s10;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;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;-1.3017,-.2592,0;1.9803,.2786,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;

Duplicates DB02377_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02377_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02377_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02377_t1.sdf

Formula	C₅H₅N₅O
MW	151.13
InChIKey	UYTPUPDQBNUYGX-CQCWYMDMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	-0.1904
PSA	100.45
MR	38.9138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.59969
PM7_Total_Energy_ev	-1907.09728
PM7_Electronic_Energy_ev	-9222.89461
PM7_Dipole_Debye	3.13292
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	161.12
PM7_COSMO_Volue_cubic_ang	155.03
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	2.6399275566547797
OPENEYE_Name	2-amino-1,7-dihydropurin-6-one
SMILES	c1nc2c([nH]1)c(=O)[nH]c(n2)N
Canonical_SMILES	Nc1nc2nc[nH]c2c(=O)[nH]1
InChI	1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/f/h7,10H,6H2
InChI_3D	1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,10,8,6,9,7,11/F:m/rA:16nCCCCCNNNNNOHHHHH/rB:;d2;s2;;d1s3;s4s5;s1s2;s3d5;s5;d4;s1;s7;s8;s10;s10;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;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;-1.3017,-.2592,0;1.9803,.2786,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;
Duplicates	DB02377_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02377_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02377_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02377_t1.sdf