CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03609_t1 (3891)

Formula C₁₀H₁₃N₅O₄

MW 267.24

InChIKey OROIAVZITJBGSM-CBSFVCJONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.97

logP -1.0763

PSA 139.28

MR 64.3377

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.14244

PM7_Total_Energy_ev -3515.08809

PM7_Electronic_Energy_ev -23015.24049

PM7_Dipole_Debye 6.85672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -0.388

PM7_COSMO_Area_square_ang 265.54

PM7_COSMO_Volue_cubic_ang 291.01

PM7_Electron_Affinity_ev 0.388

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 2.563688202247191

OPENEYE_Name 2-amino-9-[(2~{R},3~{R},5~{S})-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one

SMILES c1nc2c(n1C3C(CC(O3)CO)O)nc([nH]c2=O)N

Canonical_SMILES OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1nc(N)[nH]c2=O)O

InChI 1/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/f/h14H,11H2

InChI_3D 1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,9+/m0/s1

AuxInfo 1/1/N:6,10,1,8,7,2,3,4,9,5,15,11,14,12,13,19,18,16,17/F:m/rA:32cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s4s5;s1s3s9;s3d5;s5;d4;s8s9;s7;s10;s1;s6;s6;s7;s8;s9;s10;s10;s12;s15;s15;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.0735,-3.7767,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-.9052,-3.5712,0;2.9178,-1.0115,0;2.3695,-4.6842,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.0293,-4.266,0;.1762,-3.2874,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;4.5074,-2.8213,0;-1.2388,-3.9436,0;

Duplicates DB03609_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t1.sdf

Formula	C₁₀H₁₃N₅O₄
MW	267.24
InChIKey	OROIAVZITJBGSM-CBSFVCJONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.97
logP	-1.0763
PSA	139.28
MR	64.3377
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.14244
PM7_Total_Energy_ev	-3515.08809
PM7_Electronic_Energy_ev	-23015.24049
PM7_Dipole_Debye	6.85672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-0.388
PM7_COSMO_Area_square_ang	265.54
PM7_COSMO_Volue_cubic_ang	291.01
PM7_Electron_Affinity_ev	0.388
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	2.563688202247191
OPENEYE_Name	2-amino-9-[(2~{R},3~{R},5~{S})-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1C3C(CC(O3)CO)O)nc([nH]c2=O)N
Canonical_SMILES	OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1nc(N)[nH]c2=O)O
InChI	1/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/f/h14H,11H2
InChI_3D	1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,9+/m0/s1
AuxInfo	1/1/N:6,10,1,8,7,2,3,4,9,5,15,11,14,12,13,19,18,16,17/F:m/rA:32cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s4s5;s1s3s9;s3d5;s5;d4;s8s9;s7;s10;s1;s6;s6;s7;s8;s9;s10;s10;s12;s15;s15;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.0735,-3.7767,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-.9052,-3.5712,0;2.9178,-1.0115,0;2.3695,-4.6842,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.0293,-4.266,0;.1762,-3.2874,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;4.5074,-2.8213,0;-1.2388,-3.9436,0;
Duplicates	DB03609_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03609_t1.sdf