CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12531 (10298)

Formula C₁₁H₁₅N₅O₃

MW 265.27

InChIKey GWFOVSGRNGAGDL-BPHJGAPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.05

logP -0.5552

PSA 130.05

MR 68.0597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.70896

PM7_Total_Energy_ev -3369.21166

PM7_Electronic_Energy_ev -22555.29205

PM7_Dipole_Debye 9.27717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.063

PM7_COSMO_Area_square_ang 272.41

PM7_COSMO_Volue_cubic_ang 299.21

PM7_Electron_Affinity_ev 0.063

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.636

PM7_Global_Hardness_ev 4.318

PM7_Global_Softness_ev 0.2315886984715146

PM7_Chemical_Potential_ev -4.381

PM7_Electronigativity_ev 4.381

PM7_Back_Donation_Energy_ev -1.0795

PM7_Electrophilicity_ev 2.222459587772117

OPENEYE_Name 2-amino-9-[(1~{R},2~{R},3~{S})-2,3-bis(hydroxymethyl)cyclobutyl]-1~{H}-purin-6-one

SMILES c1nc2c(n1C3CC(C3CO)CO)nc([nH]c2=O)N

Canonical_SMILES OC[C@@H]1[C@@H](CO)C[C@H]1n1cnc2c1nc(N)[nH]c2=O

InChI 1/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/f/h15H,12H2

InChI_3D 1S/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m1/s1

AuxInfo 1/1/N:6,10,11,1,7,8,9,2,3,4,5,16,12,13,15,14,18,19,17/F:m/rA:34cCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6s8;s7;s8;d1s2;s3d5;s1s3s9;s4s5;s5;d4;s10;s11;s1;s6;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s16;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.1837,-3.0863,0;1.4927,-4.0374,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.0334,-5.7018,0;4.1081,-3.1877,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;2.3423,-6.6529,0;5.0592,-2.8788,0;2.9178,-1.0115,0;.7082,-3.2408,0;1.0292,-2.6108,0;1.0171,-4.1919,0;2.5982,-4.204,0;2.6103,-2.6229,0;2.5089,-5.5473,0;1.5578,-5.8563,0;3.9536,-2.7122,0;4.2626,-3.6633,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;2.8314,-6.7568,0;5.1632,-2.3897,0;

Duplicates DB12531

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12531.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12531.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12531.sdf

Formula	C₁₁H₁₅N₅O₃
MW	265.27
InChIKey	GWFOVSGRNGAGDL-BPHJGAPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.05
logP	-0.5552
PSA	130.05
MR	68.0597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.70896
PM7_Total_Energy_ev	-3369.21166
PM7_Electronic_Energy_ev	-22555.29205
PM7_Dipole_Debye	9.27717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.063
PM7_COSMO_Area_square_ang	272.41
PM7_COSMO_Volue_cubic_ang	299.21
PM7_Electron_Affinity_ev	0.063
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.636
PM7_Global_Hardness_ev	4.318
PM7_Global_Softness_ev	0.2315886984715146
PM7_Chemical_Potential_ev	-4.381
PM7_Electronigativity_ev	4.381
PM7_Back_Donation_Energy_ev	-1.0795
PM7_Electrophilicity_ev	2.222459587772117
OPENEYE_Name	2-amino-9-[(1~{R},2~{R},3~{S})-2,3-bis(hydroxymethyl)cyclobutyl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1C3CC(C3CO)CO)nc([nH]c2=O)N
Canonical_SMILES	OC[C@@H]1[C@@H](CO)C[C@H]1n1cnc2c1nc(N)[nH]c2=O
InChI	1/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/f/h15H,12H2
InChI_3D	1S/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m1/s1
AuxInfo	1/1/N:6,10,11,1,7,8,9,2,3,4,5,16,12,13,15,14,18,19,17/F:m/rA:34cCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6s8;s7;s8;d1s2;s3d5;s1s3s9;s4s5;s5;d4;s10;s11;s1;s6;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s16;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.1837,-3.0863,0;1.4927,-4.0374,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.0334,-5.7018,0;4.1081,-3.1877,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;2.3423,-6.6529,0;5.0592,-2.8788,0;2.9178,-1.0115,0;.7082,-3.2408,0;1.0292,-2.6108,0;1.0171,-4.1919,0;2.5982,-4.204,0;2.6103,-2.6229,0;2.5089,-5.5473,0;1.5578,-5.8563,0;3.9536,-2.7122,0;4.2626,-3.6633,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;2.8314,-6.7568,0;5.1632,-2.3897,0;
Duplicates	DB12531
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12531.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12531.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12531.sdf