CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17696 (6557)

Formula C₃H₃N₃O₃

MW 129.08

InChIKey ZFSLODLOARCGLH-BCPQCFKBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.12

logP -2.2485

PSA 98.58

MR 28.3041

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.26633

PM7_Total_Energy_ev -1854.78479

PM7_Electronic_Energy_ev -7498.84125

PM7_Dipole_Debye 0.00059

PM7_Point_Group D3h

PM7_HOMO_Energy_ev -11.566

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 134.96

PM7_COSMO_Volue_cubic_ang 123.36

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 11.566

PM7_Energy_Gap_ev 11.05

PM7_Global_Hardness_ev 5.525

PM7_Global_Softness_ev 0.18099547511312217

PM7_Chemical_Potential_ev -6.041

PM7_Electronigativity_ev 6.041

PM7_Back_Donation_Energy_ev -1.38125

PM7_Electrophilicity_ev 3.3025955656108597

OPENEYE_Name 1,3,5-triazinane-2,4,6-trione

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

Canonical_SMILES O=c1[nH]c(=O)[nH]c(=O)[nH]1

InChI 1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/f/h4-6H

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:;;s1s2;s1s3;s2s3;d1;d2;d3;s4;s5;s6;/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;-.4326,-1.2558,0;.8675,1.0077,0;2.1676,-1.2558,0;

Duplicates ChEBI17696;ChEBI38028_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17696.sdf

Formula	C₃H₃N₃O₃
MW	129.08
InChIKey	ZFSLODLOARCGLH-BCPQCFKBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.12
logP	-2.2485
PSA	98.58
MR	28.3041
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.26633
PM7_Total_Energy_ev	-1854.78479
PM7_Electronic_Energy_ev	-7498.84125
PM7_Dipole_Debye	0.00059
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	-11.566
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	134.96
PM7_COSMO_Volue_cubic_ang	123.36
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	11.566
PM7_Energy_Gap_ev	11.05
PM7_Global_Hardness_ev	5.525
PM7_Global_Softness_ev	0.18099547511312217
PM7_Chemical_Potential_ev	-6.041
PM7_Electronigativity_ev	6.041
PM7_Back_Donation_Energy_ev	-1.38125
PM7_Electrophilicity_ev	3.3025955656108597
OPENEYE_Name	1,3,5-triazinane-2,4,6-trione
SMILES	c1(=O)[nH]c(=O)[nH]c(=O)[nH]1
Canonical_SMILES	O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChI	1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/f/h4-6H
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:;;s1s2;s1s3;s2s3;d1;d2;d3;s4;s5;s6;/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;-.4326,-1.2558,0;.8675,1.0077,0;2.1676,-1.2558,0;
Duplicates	ChEBI17696;ChEBI38028_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17696.sdf