CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16040_t1 (5359)

Formula C₄H₅N₃O

MW 111.1

InChIKey OPTASPLRGRRNAP-PTAWIYCUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP -0.0667

PSA 71.77

MR 29.2621

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.34652

PM7_Total_Energy_ev -1412.44513

PM7_Electronic_Energy_ev -5818.18004

PM7_Dipole_Debye 7.87125

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.492

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 134.06

PM7_COSMO_Volue_cubic_ang 122.69

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 9.492

PM7_Energy_Gap_ev 9.164

PM7_Global_Hardness_ev 4.582

PM7_Global_Softness_ev 0.21824530772588388

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -1.1455

PM7_Electrophilicity_ev 2.630739851593191

OPENEYE_Name 6-amino-1~{H}-pyrimidin-2-one

SMILES c1cnc(=O)[nH]c1N

Canonical_SMILES Nc1ccnc(=O)[nH]1

InChI 1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/f/h7H,5H2

InChI_3D 1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)

AuxInfo 1/1/N:1,2,3,4,7,6,5,8/F:m/rA:13nCCCCNNNOHHHHH/rB:s1;d1;;s3s4;d2s4;s3;d4;s1;s2;s5;s7;s7;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-.2506,0;.8674,-.9976,0;.8674,2.0126,0;-1.2998,1.2513,0;-.8689,2.0026,0;

Duplicates ChEBI16040_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16040_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16040_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16040_t1.sdf

Formula	C₄H₅N₃O
MW	111.1
InChIKey	OPTASPLRGRRNAP-PTAWIYCUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	-0.0667
PSA	71.77
MR	29.2621
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.34652
PM7_Total_Energy_ev	-1412.44513
PM7_Electronic_Energy_ev	-5818.18004
PM7_Dipole_Debye	7.87125
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.492
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	134.06
PM7_COSMO_Volue_cubic_ang	122.69
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	9.492
PM7_Energy_Gap_ev	9.164
PM7_Global_Hardness_ev	4.582
PM7_Global_Softness_ev	0.21824530772588388
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-1.1455
PM7_Electrophilicity_ev	2.630739851593191
OPENEYE_Name	6-amino-1~{H}-pyrimidin-2-one
SMILES	c1cnc(=O)[nH]c1N
Canonical_SMILES	Nc1ccnc(=O)[nH]1
InChI	1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/f/h7H,5H2
InChI_3D	1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
AuxInfo	1/1/N:1,2,3,4,7,6,5,8/F:m/rA:13nCCCCNNNOHHHHH/rB:s1;d1;;s3s4;d2s4;s3;d4;s1;s2;s5;s7;s7;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-.2506,0;.8674,-.9976,0;.8674,2.0126,0;-1.2998,1.2513,0;-.8689,2.0026,0;
Duplicates	ChEBI16040_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16040_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16040_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16040_t1.sdf