CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28134_t1 (8048)

Formula C₃H₄N₄O₂

MW 128.09

InChIKey YSKUZVBSHIWEFK-OXNJHLCANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.02

logP -1.3784

PSA 104.63

MR 29.8828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.55839

PM7_Total_Energy_ev -1758.27809

PM7_Electronic_Energy_ev -7376.66238

PM7_Dipole_Debye 6.4696

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.62

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 139.43

PM7_COSMO_Volue_cubic_ang 127.5

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 10.62

PM7_Energy_Gap_ev 10.114

PM7_Global_Hardness_ev 5.057

PM7_Global_Softness_ev 0.19774569903104608

PM7_Chemical_Potential_ev -5.563

PM7_Electronigativity_ev 5.563

PM7_Back_Donation_Energy_ev -1.26425

PM7_Electrophilicity_ev 3.0598150088985565

OPENEYE_Name 6-amino-1~{H}-1,3,5-triazine-2,4-dione

SMILES c1(nc(=O)[nH]c(=O)[nH]1)N

Canonical_SMILES Nc1nc(=O)[nH]c(=O)[nH]1

InChI 1/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)/f/h5,7H,4H2

InChI_3D 1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)

AuxInfo 1/1/N:1,2,3,7,4,5,6,8,9/E:(2,3)(5,6)(8,9)/F:1,3,2,7,5,4,6,9,8/rA:13nCCCNNNNOOHHHH/rB:;;d1s2;s1s3;s2s3;s1;d2;d3;s5;s6;s7;s7;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;.8675,1.0077,0;2.1676,-1.2558,0;-1.2998,.2462,0;-.869,.9974,0;

Duplicates ChEBI28134_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28134_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28134_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28134_t1.sdf

Formula	C₃H₄N₄O₂
MW	128.09
InChIKey	YSKUZVBSHIWEFK-OXNJHLCANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.02
logP	-1.3784
PSA	104.63
MR	29.8828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.55839
PM7_Total_Energy_ev	-1758.27809
PM7_Electronic_Energy_ev	-7376.66238
PM7_Dipole_Debye	6.4696
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.62
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	139.43
PM7_COSMO_Volue_cubic_ang	127.5
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	10.62
PM7_Energy_Gap_ev	10.114
PM7_Global_Hardness_ev	5.057
PM7_Global_Softness_ev	0.19774569903104608
PM7_Chemical_Potential_ev	-5.563
PM7_Electronigativity_ev	5.563
PM7_Back_Donation_Energy_ev	-1.26425
PM7_Electrophilicity_ev	3.0598150088985565
OPENEYE_Name	6-amino-1~{H}-1,3,5-triazine-2,4-dione
SMILES	c1(nc(=O)[nH]c(=O)[nH]1)N
Canonical_SMILES	Nc1nc(=O)[nH]c(=O)[nH]1
InChI	1/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)/f/h5,7H,4H2
InChI_3D	1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)
AuxInfo	1/1/N:1,2,3,7,4,5,6,8,9/E:(2,3)(5,6)(8,9)/F:1,3,2,7,5,4,6,9,8/rA:13nCCCNNNNOOHHHH/rB:;;d1s2;s1s3;s2s3;s1;d2;d3;s5;s6;s7;s7;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;.8675,1.0077,0;2.1676,-1.2558,0;-1.2998,.2462,0;-.869,.9974,0;
Duplicates	ChEBI28134_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28134_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28134_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28134_t1.sdf