CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38028_t0 (12216)

Formula C₃H₃N₃O₃

MW 129.08

InChIKey ZFSLODLOARCGLH-XRCGAZDNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.16

logP -1.0116

PSA 99.36

MR 25.896

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.46015

PM7_Total_Energy_ev -1852.22984

PM7_Electronic_Energy_ev -7448.96021

PM7_Dipole_Debye 2.60744

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.73

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 134.52

PM7_COSMO_Volue_cubic_ang 122.23

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 11.73

PM7_Energy_Gap_ev 10.549

PM7_Global_Hardness_ev 5.2745

PM7_Global_Softness_ev 0.18959143046734286

PM7_Chemical_Potential_ev -6.4555

PM7_Electronigativity_ev 6.4555

PM7_Back_Donation_Energy_ev -1.318625

PM7_Electrophilicity_ev 3.950467366575031

OPENEYE_Name 1,3,5-triazine-2,4,6-triol

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

Canonical_SMILES Oc1nc(O)nc(n1)O

InChI 1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/f/h7-9H

InChI_3D 1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)/F:m/E:m/rA:12nCCCNNNOOOHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;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;1.3005,-2.7527,0;2.604,.9974,0;

Duplicates ChEBI38028_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38028_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38028_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38028_t0.sdf

Formula	C₃H₃N₃O₃
MW	129.08
InChIKey	ZFSLODLOARCGLH-XRCGAZDNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.16
logP	-1.0116
PSA	99.36
MR	25.896
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.46015
PM7_Total_Energy_ev	-1852.22984
PM7_Electronic_Energy_ev	-7448.96021
PM7_Dipole_Debye	2.60744
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.73
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	134.52
PM7_COSMO_Volue_cubic_ang	122.23
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	11.73
PM7_Energy_Gap_ev	10.549
PM7_Global_Hardness_ev	5.2745
PM7_Global_Softness_ev	0.18959143046734286
PM7_Chemical_Potential_ev	-6.4555
PM7_Electronigativity_ev	6.4555
PM7_Back_Donation_Energy_ev	-1.318625
PM7_Electrophilicity_ev	3.950467366575031
OPENEYE_Name	1,3,5-triazine-2,4,6-triol
SMILES	c1(nc(nc(n1)O)O)O
Canonical_SMILES	Oc1nc(O)nc(n1)O
InChI	1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/f/h7-9H
InChI_3D	1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)/F:m/E:m/rA:12nCCCNNNOOOHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;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;1.3005,-2.7527,0;2.604,.9974,0;
Duplicates	ChEBI38028_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38028_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38028_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38028_t0.sdf