CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30261 (8858)

Formula C₃H₉N₃O₃

MW 135.12

InChIKey OQNZZNCBHGKBDH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP -1.2402

PSA 70.41

MR 37.0425

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.99831

PM7_Total_Energy_ev -1930.42246

PM7_Electronic_Energy_ev -8877.85098

PM7_Dipole_Debye 0.85922

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev 0.107

PM7_COSMO_Area_square_ang 154.51

PM7_COSMO_Volue_cubic_ang 149.92

PM7_Electron_Affinity_ev -0.107

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 9.748

PM7_Global_Hardness_ev 4.874

PM7_Global_Softness_ev 0.2051702913418137

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -1.2185

PM7_Electrophilicity_ev 2.3311744973327864

OPENEYE_Name 1,3,5-trihydroxy-1,3,5-triazinane

SMILES C1N(CN(CN1O)O)O

Canonical_SMILES ON1CN(O)CN(C1)O

InChI 1/C3H9N3O3/c7-4-1-5(8)3-6(9)2-4/h7-9H,1-3H2

InChI_3D 1S/C3H9N3O3/c7-4-1-5(8)3-6(9)2-4/h7-9H,1-3H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)/rA:18nCCCNNNOOOHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s5;s6;s1;s1;s2;s2;s3;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;-.8653,-1.5065,0;.8675,1.5077,0;2.6003,-1.5065,0;-.4922,-.0878,0;-.1729,.4692,0;1.1885,-1.886,0;.5465,-1.886,0;1.9079,.4692,0;2.2272,-.0878,0;-.8646,-2.0065,0;.4345,1.7577,0;3.0337,-1.2571,0;

Duplicates ChEBI30261

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30261.sdf

Formula	C₃H₉N₃O₃
MW	135.12
InChIKey	OQNZZNCBHGKBDH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	-1.2402
PSA	70.41
MR	37.0425
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.99831
PM7_Total_Energy_ev	-1930.42246
PM7_Electronic_Energy_ev	-8877.85098
PM7_Dipole_Debye	0.85922
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	0.107
PM7_COSMO_Area_square_ang	154.51
PM7_COSMO_Volue_cubic_ang	149.92
PM7_Electron_Affinity_ev	-0.107
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	9.748
PM7_Global_Hardness_ev	4.874
PM7_Global_Softness_ev	0.2051702913418137
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-1.2185
PM7_Electrophilicity_ev	2.3311744973327864
OPENEYE_Name	1,3,5-trihydroxy-1,3,5-triazinane
SMILES	C1N(CN(CN1O)O)O
Canonical_SMILES	ON1CN(O)CN(C1)O
InChI	1/C3H9N3O3/c7-4-1-5(8)3-6(9)2-4/h7-9H,1-3H2
InChI_3D	1S/C3H9N3O3/c7-4-1-5(8)3-6(9)2-4/h7-9H,1-3H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)/rA:18nCCCNNNOOOHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s5;s6;s1;s1;s2;s2;s3;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;-.8653,-1.5065,0;.8675,1.5077,0;2.6003,-1.5065,0;-.4922,-.0878,0;-.1729,.4692,0;1.1885,-1.886,0;.5465,-1.886,0;1.9079,.4692,0;2.2272,-.0878,0;-.8646,-2.0065,0;.4345,1.7577,0;3.0337,-1.2571,0;
Duplicates	ChEBI30261
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30261.sdf