CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28134_t0 (8047)

Formula C₃H₄N₄O₂

MW 128.09

InChIKey YSKUZVBSHIWEFK-DYUMPDCENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.04

logP -0.5538

PSA 105.15

MR 28.2774

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.84077

PM7_Total_Energy_ev -1757.07256

PM7_Electronic_Energy_ev -7340.8663

PM7_Dipole_Debye 5.04564

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.535

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 138.9

PM7_COSMO_Volue_cubic_ang 126.52

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 10.535

PM7_Energy_Gap_ev 9.829

PM7_Global_Hardness_ev 4.9145

PM7_Global_Softness_ev 0.20347949944043137

PM7_Chemical_Potential_ev -5.6205

PM7_Electronigativity_ev 5.6205

PM7_Back_Donation_Energy_ev -1.228625

PM7_Electrophilicity_ev 3.2139607538915453

OPENEYE_Name 6-amino-1,3,5-triazine-2,4-diol

SMILES c1(nc(nc(n1)O)O)N

Canonical_SMILES Nc1nc(O)nc(n1)O

InChI 1/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)/f/h8-9H,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:m/E:m/rA:13nCCCNNNNOOHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;s7;s7;s8;s9;/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;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;2.604,.9974,0;

Duplicates ChEBI28134_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28134_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28134_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28134_t0.sdf

Formula	C₃H₄N₄O₂
MW	128.09
InChIKey	YSKUZVBSHIWEFK-DYUMPDCENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.04
logP	-0.5538
PSA	105.15
MR	28.2774
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.84077
PM7_Total_Energy_ev	-1757.07256
PM7_Electronic_Energy_ev	-7340.8663
PM7_Dipole_Debye	5.04564
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.535
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	138.9
PM7_COSMO_Volue_cubic_ang	126.52
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	10.535
PM7_Energy_Gap_ev	9.829
PM7_Global_Hardness_ev	4.9145
PM7_Global_Softness_ev	0.20347949944043137
PM7_Chemical_Potential_ev	-5.6205
PM7_Electronigativity_ev	5.6205
PM7_Back_Donation_Energy_ev	-1.228625
PM7_Electrophilicity_ev	3.2139607538915453
OPENEYE_Name	6-amino-1,3,5-triazine-2,4-diol
SMILES	c1(nc(nc(n1)O)O)N
Canonical_SMILES	Nc1nc(O)nc(n1)O
InChI	1/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)/f/h8-9H,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:m/E:m/rA:13nCCCNNNNOOHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;s7;s7;s8;s9;/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;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;2.604,.9974,0;
Duplicates	ChEBI28134_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28134_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28134_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28134_t0.sdf