CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33015 (10461)

Formula C₃Cl₃N₃O₃

MW 232.41

InChIKey YRIZYWQGELRKNT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP -0.8226

PSA 66

MR 42.975

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.14173

PM7_Total_Energy_ev -2610.52404

PM7_Electronic_Energy_ev -11864.07544

PM7_Dipole_Debye 0.00158

PM7_Point_Group D3h

PM7_HOMO_Energy_ev -10.941

PM7_LUMO_Energy_ev -3.148

PM7_COSMO_Area_square_ang 190.36

PM7_COSMO_Volue_cubic_ang 195

PM7_Electron_Affinity_ev 3.148

PM7_Ionization_Energy_ev 10.941

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -7.0445

PM7_Electronigativity_ev 7.0445

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 6.367891729757475

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

SMILES c1(=O)n(c(=O)n(c(=O)n1Cl)Cl)Cl

Canonical_SMILES O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl

InChI 1/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11

InChI_3D 1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11

AuxInfo 1/0/N:1,2,3,10,11,12,4,5,6,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:12nCCCNNNOOOClClCl/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;-.8653,-1.5065,0;.8675,1.5077,0;2.6003,-1.5065,0;

Duplicates ChEBI33015

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33015.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33015.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33015.sdf

Formula	C₃Cl₃N₃O₃
MW	232.41
InChIKey	YRIZYWQGELRKNT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	-0.8226
PSA	66
MR	42.975
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.14173
PM7_Total_Energy_ev	-2610.52404
PM7_Electronic_Energy_ev	-11864.07544
PM7_Dipole_Debye	0.00158
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	-10.941
PM7_LUMO_Energy_ev	-3.148
PM7_COSMO_Area_square_ang	190.36
PM7_COSMO_Volue_cubic_ang	195
PM7_Electron_Affinity_ev	3.148
PM7_Ionization_Energy_ev	10.941
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-7.0445
PM7_Electronigativity_ev	7.0445
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	6.367891729757475
OPENEYE_Name	1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
SMILES	c1(=O)n(c(=O)n(c(=O)n1Cl)Cl)Cl
Canonical_SMILES	O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl
InChI	1/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11
InChI_3D	1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11
AuxInfo	1/0/N:1,2,3,10,11,12,4,5,6,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:12nCCCNNNOOOClClCl/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;-.8653,-1.5065,0;.8675,1.5077,0;2.6003,-1.5065,0;
Duplicates	ChEBI33015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33015.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33015.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33015.sdf