CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00787_t0 (884)

Formula C₈H₁₁N₅O₃

MW 225.21

InChIKey MKUXAQIIEYXACX-NTGMBSGFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP -0.7506

PSA 119.05

MR 55.6759

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.69384

PM7_Total_Energy_ev -2946.36392

PM7_Electronic_Energy_ev -18002.39921

PM7_Dipole_Debye 15.72858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev 0.259

PM7_COSMO_Area_square_ang 226.19

PM7_COSMO_Volue_cubic_ang 240.69

PM7_Electron_Affinity_ev -0.259

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 9.063

PM7_Global_Hardness_ev 4.5315

PM7_Global_Softness_ev 0.22067747986317995

PM7_Chemical_Potential_ev -4.2725

PM7_Electronigativity_ev 4.2725

PM7_Back_Donation_Energy_ev -1.132875

PM7_Electrophilicity_ev 2.014151633013351

OPENEYE_Name 2-amino-9-(2-hydroxyethoxymethyl)-3~{H}-purin-6-one

SMILES c1nc2c(n1COCCO)[nH]c(nc2=O)N

Canonical_SMILES Nc1nc(=O)c2c([nH]1)n(COCCO)cn2

InChI 1/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)/f/h11H,9H2

InChI_3D 1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)

AuxInfo 1/1/N:6,7,1,8,2,3,4,5,13,9,12,10,11,15,14,16/F:m/rA:27nCCCCCCCCNNNNNOOOHHHHHHHHHHH/rB:;d2;s2;;;s6;;d1s2;s4d5;s1s3s8;s3s5;s5;d4;s6;s7s8;s1;s6;s6;s7;s7;s8;s8;s12;s13;s13;s15;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.0617,-5.6306,0;2.7527,-4.6795,0;2.1348,-2.7774,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;3.3707,-6.5817,0;2.4437,-3.7284,0;2.9178,-1.0115,0;3.5372,-5.4761,0;2.5861,-5.7851,0;2.2772,-4.834,0;3.2282,-4.525,0;2.6103,-2.6229,0;1.6592,-2.9319,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.8597,-6.6856,0;

Duplicates DB00787_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00787_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00787_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00787_t0.sdf

Formula	C₈H₁₁N₅O₃
MW	225.21
InChIKey	MKUXAQIIEYXACX-NTGMBSGFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	-0.7506
PSA	119.05
MR	55.6759
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.69384
PM7_Total_Energy_ev	-2946.36392
PM7_Electronic_Energy_ev	-18002.39921
PM7_Dipole_Debye	15.72858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	0.259
PM7_COSMO_Area_square_ang	226.19
PM7_COSMO_Volue_cubic_ang	240.69
PM7_Electron_Affinity_ev	-0.259
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	9.063
PM7_Global_Hardness_ev	4.5315
PM7_Global_Softness_ev	0.22067747986317995
PM7_Chemical_Potential_ev	-4.2725
PM7_Electronigativity_ev	4.2725
PM7_Back_Donation_Energy_ev	-1.132875
PM7_Electrophilicity_ev	2.014151633013351
OPENEYE_Name	2-amino-9-(2-hydroxyethoxymethyl)-3~{H}-purin-6-one
SMILES	c1nc2c(n1COCCO)[nH]c(nc2=O)N
Canonical_SMILES	Nc1nc(=O)c2c([nH]1)n(COCCO)cn2
InChI	1/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)/f/h11H,9H2
InChI_3D	1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
AuxInfo	1/1/N:6,7,1,8,2,3,4,5,13,9,12,10,11,15,14,16/F:m/rA:27nCCCCCCCCNNNNNOOOHHHHHHHHHHH/rB:;d2;s2;;;s6;;d1s2;s4d5;s1s3s8;s3s5;s5;d4;s6;s7s8;s1;s6;s6;s7;s7;s8;s8;s12;s13;s13;s15;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.0617,-5.6306,0;2.7527,-4.6795,0;2.1348,-2.7774,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;3.3707,-6.5817,0;2.4437,-3.7284,0;2.9178,-1.0115,0;3.5372,-5.4761,0;2.5861,-5.7851,0;2.2772,-4.834,0;3.2282,-4.525,0;2.6103,-2.6229,0;1.6592,-2.9319,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.8597,-6.6856,0;
Duplicates	DB00787_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00787_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00787_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00787_t0.sdf