CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180454 (96301)

Formula C₈H₉N₅O₄

MW 239.19

InChIKey MICNQLKUSOVNNG-ZSHHVTDFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.65

logP -0.6583

PSA 136.12

MR 56.2859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.39422

PM7_Total_Energy_ev -3215.18919

PM7_Electronic_Energy_ev -18232.11357

PM7_Dipole_Debye 10.10546

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 247.54

PM7_COSMO_Volue_cubic_ang 250.65

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 2.5151262450776

OPENEYE_Name 2-[(2-amino-6-oxo-1~{H}-purin-9-yl)methoxy]acetic acid

SMILES c1nc2c(n1COCC(=O)O)nc([nH]c2=O)N

Canonical_SMILES OC(=O)COCn1cnc2c1nc(N)[nH]c2=O

InChI 1/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)/f/h12,14H,9H2

InChI_3D 1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)

AuxInfo 1/1/N:7,1,8,6,2,3,4,5,13,9,10,12,11,15,16,14,17/E:(14,15)/F:7,1,8,6,2,3,4,5,13,9,10,12,11,16,15,14,17/rA:26nCCCCCCCCNNNNNOOOOHHHHHHHHH/rB:;d2;s2;;;s6;;d1s2;s3d5;s1s3s8;s4s5;s5;d4;d6;s6;s7s8;s1;s7;s7;s8;s8;s12;s13;s13;s16;/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;2.3925,-6.3737,0;4.0398,-5.8385,0;2.4437,-3.7284,0;2.9178,-1.0115,0;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;4.1943,-6.3141,0;

Duplicates ChEBI180454

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180454.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180454.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180454.sdf

Formula	C₈H₉N₅O₄
MW	239.19
InChIKey	MICNQLKUSOVNNG-ZSHHVTDFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.65
logP	-0.6583
PSA	136.12
MR	56.2859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.39422
PM7_Total_Energy_ev	-3215.18919
PM7_Electronic_Energy_ev	-18232.11357
PM7_Dipole_Debye	10.10546
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	247.54
PM7_COSMO_Volue_cubic_ang	250.65
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	2.5151262450776
OPENEYE_Name	2-[(2-amino-6-oxo-1~{H}-purin-9-yl)methoxy]acetic acid
SMILES	c1nc2c(n1COCC(=O)O)nc([nH]c2=O)N
Canonical_SMILES	OC(=O)COCn1cnc2c1nc(N)[nH]c2=O
InChI	1/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)/f/h12,14H,9H2
InChI_3D	1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)
AuxInfo	1/1/N:7,1,8,6,2,3,4,5,13,9,10,12,11,15,16,14,17/E:(14,15)/F:7,1,8,6,2,3,4,5,13,9,10,12,11,16,15,14,17/rA:26nCCCCCCCCNNNNNOOOOHHHHHHHHH/rB:;d2;s2;;;s6;;d1s2;s3d5;s1s3s8;s4s5;s5;d4;d6;s6;s7s8;s1;s7;s7;s8;s8;s12;s13;s13;s16;/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;2.3925,-6.3737,0;4.0398,-5.8385,0;2.4437,-3.7284,0;2.9178,-1.0115,0;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;4.1943,-6.3141,0;
Duplicates	ChEBI180454
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180454.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180454.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180454.sdf