CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188557_t0 (102860)

Formula C₅H₄N₆O₃

MW 196.13

InChIKey IYHJRKNFFYAOGE-CQCWYMDMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

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 -2.22

logP 0.1324

PSA 150.11

MR 46.1553

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.01918

PM7_Total_Energy_ev -2666.88823

PM7_Electronic_Energy_ev -13576.38519

PM7_Dipole_Debye 7.51202

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.74

PM7_LUMO_Energy_ev -1.769

PM7_COSMO_Area_square_ang 190.86

PM7_COSMO_Volue_cubic_ang 186.73

PM7_Electron_Affinity_ev 1.769

PM7_Ionization_Energy_ev 9.74

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -5.7545

PM7_Electronigativity_ev 5.7545

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 4.154343275624138

OPENEYE_Name 2-amino-8-nitro-1,7-dihydropurin-6-one

SMILES c12c(nc([nH]1)[N+](=O)[O-])nc([nH]c2=O)N

Canonical_SMILES O[N](=O)c1nc2c([nH]1)c(=O)[nH]c(n2)N

InChI 1/C5H4N6O3/c6-4-8-2-1(3(12)10-4)7-5(9-2)11(13)14/h(H4,6,7,8,9,10,12)/f/h7,10H,6H2

InChI_3D 1S/C5H5N6O3/c6-4-8-2-1(3(12)10-4)7-5(9-2)11(13)14/h(H,13,14)(H4,6,7,8,9,10,12)

AuxInfo 1/1/N:1,2,4,5,3,10,8,7,6,9,11,13,12,14/E:(13,14)/F:m/E:m/CRV:11.5/rA:18nCCCCCNNNNNN+O-OOHHHH/rB:d1;;s1;;s2d3;s2d5;s1s3;s4s5;s5;s3;s11;d4;d11;s8;s9;s10;s10;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;3.9177,-.1454,0;0,1,0;3.9179,-1.8774,0;1.9803,.2786,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates ChEBI188557_t0;ChEBI188557_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188557_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188557_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188557_t0.sdf

Formula	C₅H₄N₆O₃
MW	196.13
InChIKey	IYHJRKNFFYAOGE-CQCWYMDMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
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	-2.22
logP	0.1324
PSA	150.11
MR	46.1553
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.01918
PM7_Total_Energy_ev	-2666.88823
PM7_Electronic_Energy_ev	-13576.38519
PM7_Dipole_Debye	7.51202
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.74
PM7_LUMO_Energy_ev	-1.769
PM7_COSMO_Area_square_ang	190.86
PM7_COSMO_Volue_cubic_ang	186.73
PM7_Electron_Affinity_ev	1.769
PM7_Ionization_Energy_ev	9.74
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-5.7545
PM7_Electronigativity_ev	5.7545
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	4.154343275624138
OPENEYE_Name	2-amino-8-nitro-1,7-dihydropurin-6-one
SMILES	c12c(nc([nH]1)[N+](=O)[O-])nc([nH]c2=O)N
Canonical_SMILES	O[N](=O)c1nc2c([nH]1)c(=O)[nH]c(n2)N
InChI	1/C5H4N6O3/c6-4-8-2-1(3(12)10-4)7-5(9-2)11(13)14/h(H4,6,7,8,9,10,12)/f/h7,10H,6H2
InChI_3D	1S/C5H5N6O3/c6-4-8-2-1(3(12)10-4)7-5(9-2)11(13)14/h(H,13,14)(H4,6,7,8,9,10,12)
AuxInfo	1/1/N:1,2,4,5,3,10,8,7,6,9,11,13,12,14/E:(13,14)/F:m/E:m/CRV:11.5/rA:18nCCCCCNNNNNN+O-OOHHHH/rB:d1;;s1;;s2d3;s2d5;s1s3;s4s5;s5;s3;s11;d4;d11;s8;s9;s10;s10;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;3.9177,-.1454,0;0,1,0;3.9179,-1.8774,0;1.9803,.2786,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	ChEBI188557_t0;ChEBI188557_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188557_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188557_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188557_t0.sdf