CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49051_s0_p0_t1 (14166)

Formula C₅H₅N₄O₃

MW 169.12

InChIKey KLMXEVHMXUCFEP-HFQLEEJFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.89

logP -1.0477

PSA 111.15

MR 51.4228

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.0052

PM7_Total_Energy_ev -2304.59128

PM7_Electronic_Energy_ev -11292.96329

PM7_Dipole_Debye 3.34697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.148

PM7_LUMO_Energy_ev -6.634

PM7_COSMO_Area_square_ang 168.9

PM7_COSMO_Volue_cubic_ang 165.2

PM7_Electron_Affinity_ev 6.634

PM7_Ionization_Energy_ev 15.148

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -10.891

PM7_Electronigativity_ev 10.891

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 13.93162802443035

OPENEYE_Name (5~{S})-5,7-dihydro-3~{H}-purin-9-ium-2,6,8-trione

SMILES C12=[NH+]C(=O)NC1C(=O)NC(=O)N2

Canonical_SMILES O=C1N[C@H]2C(=[NH]1)NC(=O)NC2=O

InChI 1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)/p+1/fC5H5N4O3/h6-9H/q+1

InChI_3D 1S/C5H5N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1,7H,(H,6,11)(H2,8,9,10,12)/t1-/m0/s1

AuxInfo 1/1/N:5,1,2,4,3,8,9,6,7,10,12,11/F:m/rA:17cCCCCCNNNN+OOOHHHHH/rB:;;;s1s2;s1s3;s2s3;s4s5;d1s4;d2;d3;d4;s5;s6;s7;s8;s9;/rC:.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;.9218,-.0108,0;-.0003,-2.5116,0;-1.3017,-.2592,0;1.9803,.2786,0;1.9803,-2.3018,0;

Duplicates ChEBI49051_s0_p0_t1;ChEBI49051_s0_p7_t0;ChEBI49051_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49051_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49051_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49051_s0_p0_t1.sdf

Formula	C₅H₅N₄O₃
MW	169.12
InChIKey	KLMXEVHMXUCFEP-HFQLEEJFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.89
logP	-1.0477
PSA	111.15
MR	51.4228
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.0052
PM7_Total_Energy_ev	-2304.59128
PM7_Electronic_Energy_ev	-11292.96329
PM7_Dipole_Debye	3.34697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.148
PM7_LUMO_Energy_ev	-6.634
PM7_COSMO_Area_square_ang	168.9
PM7_COSMO_Volue_cubic_ang	165.2
PM7_Electron_Affinity_ev	6.634
PM7_Ionization_Energy_ev	15.148
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-10.891
PM7_Electronigativity_ev	10.891
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	13.93162802443035
OPENEYE_Name	(5~{S})-5,7-dihydro-3~{H}-purin-9-ium-2,6,8-trione
SMILES	C12=[NH+]C(=O)NC1C(=O)NC(=O)N2
Canonical_SMILES	O=C1N[C@H]2C(=[NH]1)NC(=O)NC2=O
InChI	1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)/p+1/fC5H5N4O3/h6-9H/q+1
InChI_3D	1S/C5H5N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1,7H,(H,6,11)(H2,8,9,10,12)/t1-/m0/s1
AuxInfo	1/1/N:5,1,2,4,3,8,9,6,7,10,12,11/F:m/rA:17cCCCCCNNNN+OOOHHHHH/rB:;;;s1s2;s1s3;s2s3;s4s5;d1s4;d2;d3;d4;s5;s6;s7;s8;s9;/rC:.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;.9218,-.0108,0;-.0003,-2.5116,0;-1.3017,-.2592,0;1.9803,.2786,0;1.9803,-2.3018,0;
Duplicates	ChEBI49051_s0_p0_t1;ChEBI49051_s0_p7_t0;ChEBI49051_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49051_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49051_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49051_s0_p0_t1.sdf