CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2453 (611)

Formula C₈H₁₁N₅O₃

MW 225.21

InChIKey MKUXAQIIEYXACX-TVNKGWMHNA-N

Entry_Date 2023-11-01

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 -47.30485

PM7_Total_Energy_ev -2946.72619

PM7_Electronic_Energy_ev -17024.54156

PM7_Dipole_Debye 9.05831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 243.44

PM7_COSMO_Volue_cubic_ang 245.59

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -4.5195

PM7_Electronigativity_ev 4.5195

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 2.3665716892596453

OPENEYE_Name 2-amino-9-(2-hydroxyethoxymethyl)-1~{H}-purin-6-one

SMILES c1nc2c(n1COCCO)nc([nH]c2=O)N

Canonical_SMILES OCCOCn1cnc2c1nc(N)[nH]c2=O

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/h12H,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:6,7,1,8,2,3,4,5,13,9,10,12,11,15,14,16/F:m/rA:27nCCCCCCCCNNNNNOOOHHHHHHHHHHH/rB:;d2;s2;;;s6;;d1s2;s3d5;s1s3s8;s4s5;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;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-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;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.8597,-6.6856,0;

Duplicates ChEBI2453

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2453.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2453.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2453.sdf

Formula	C₈H₁₁N₅O₃
MW	225.21
InChIKey	MKUXAQIIEYXACX-TVNKGWMHNA-N
Entry_Date	2023-11-01
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	-47.30485
PM7_Total_Energy_ev	-2946.72619
PM7_Electronic_Energy_ev	-17024.54156
PM7_Dipole_Debye	9.05831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	243.44
PM7_COSMO_Volue_cubic_ang	245.59
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-4.5195
PM7_Electronigativity_ev	4.5195
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	2.3665716892596453
OPENEYE_Name	2-amino-9-(2-hydroxyethoxymethyl)-1~{H}-purin-6-one
SMILES	c1nc2c(n1COCCO)nc([nH]c2=O)N
Canonical_SMILES	OCCOCn1cnc2c1nc(N)[nH]c2=O
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/h12H,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:6,7,1,8,2,3,4,5,13,9,10,12,11,15,14,16/F:m/rA:27nCCCCCCCCNNNNNOOOHHHHHHHHHHH/rB:;d2;s2;;;s6;;d1s2;s3d5;s1s3s8;s4s5;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;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-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;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.8597,-6.6856,0;
Duplicates	ChEBI2453
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2453.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2453.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2453.sdf