CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195263 (108418)

Formula C₁₂H₁₅N₃O₃

MW 249.27

InChIKey KOMNUTZXSVSERR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 3

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 0.5

logP -0.2703

PSA 66

MR 70.428

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.22791

PM7_Total_Energy_ev -3120.25567

PM7_Electronic_Energy_ev -20981.65788

PM7_Dipole_Debye 0.30175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.46

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 275.79

PM7_COSMO_Volue_cubic_ang 306.91

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 10.46

PM7_Energy_Gap_ev 10.083

PM7_Global_Hardness_ev 5.0415

PM7_Global_Softness_ev 0.19835366458395318

PM7_Chemical_Potential_ev -5.4185

PM7_Electronigativity_ev 5.4185

PM7_Back_Donation_Energy_ev -1.260375

PM7_Electrophilicity_ev 2.9118459039968263

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

SMILES c1(=O)n(c(=O)n(c(=O)n1CC=C)CC=C)CC=C

Canonical_SMILES C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C

InChI 1/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2

InChI_3D 1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2

AuxInfo 1/0/N:4,5,6,7,8,9,10,11,12,1,2,3,13,14,15,16,17,18/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/rA:33nCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;;;;;d4;d5;d6;s7;s8;s9;s1s2s10;s1s3s11;s2s3s12;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;.8675,-1.5027,0;1.735,0,0;-2.5973,-1.509,0;1.7335,3.0077,0;3.4641,-3.0077,0;-1.7306,-2.0077,0;.8675,2.5077,0;3.4656,-2.0077,0;-.8653,-1.5065,0;.8675,1.5077,0;2.6003,-1.5065,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-3.03,-1.7596,0;-2.5981,-1.009,0;2.1665,2.7577,0;1.7335,3.5077,0;3.8968,-3.2583,0;3.0308,-3.2571,0;-1.7299,-2.5077,0;.4345,2.7577,0;3.899,-1.7583,0;-1.1159,-1.0738,0;-.6147,-1.9391,0;1.3675,1.5077,0;.3675,1.5077,0;2.3497,-1.9391,0;2.8509,-1.0738,0;

Duplicates ChEBI195263

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195263.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195263.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195263.sdf

Formula	C₁₂H₁₅N₃O₃
MW	249.27
InChIKey	KOMNUTZXSVSERR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	3
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	0.5
logP	-0.2703
PSA	66
MR	70.428
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.22791
PM7_Total_Energy_ev	-3120.25567
PM7_Electronic_Energy_ev	-20981.65788
PM7_Dipole_Debye	0.30175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.46
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	275.79
PM7_COSMO_Volue_cubic_ang	306.91
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	10.46
PM7_Energy_Gap_ev	10.083
PM7_Global_Hardness_ev	5.0415
PM7_Global_Softness_ev	0.19835366458395318
PM7_Chemical_Potential_ev	-5.4185
PM7_Electronigativity_ev	5.4185
PM7_Back_Donation_Energy_ev	-1.260375
PM7_Electrophilicity_ev	2.9118459039968263
OPENEYE_Name	1,3,5-triallyl-1,3,5-triazinane-2,4,6-trione
SMILES	c1(=O)n(c(=O)n(c(=O)n1CC=C)CC=C)CC=C
Canonical_SMILES	C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C
InChI	1/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2
InChI_3D	1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2
AuxInfo	1/0/N:4,5,6,7,8,9,10,11,12,1,2,3,13,14,15,16,17,18/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/rA:33nCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;;;;;d4;d5;d6;s7;s8;s9;s1s2s10;s1s3s11;s2s3s12;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;.8675,-1.5027,0;1.735,0,0;-2.5973,-1.509,0;1.7335,3.0077,0;3.4641,-3.0077,0;-1.7306,-2.0077,0;.8675,2.5077,0;3.4656,-2.0077,0;-.8653,-1.5065,0;.8675,1.5077,0;2.6003,-1.5065,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-3.03,-1.7596,0;-2.5981,-1.009,0;2.1665,2.7577,0;1.7335,3.5077,0;3.8968,-3.2583,0;3.0308,-3.2571,0;-1.7299,-2.5077,0;.4345,2.7577,0;3.899,-1.7583,0;-1.1159,-1.0738,0;-.6147,-1.9391,0;1.3675,1.5077,0;.3675,1.5077,0;2.3497,-1.9391,0;2.8509,-1.0738,0;
Duplicates	ChEBI195263
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195263.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195263.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195263.sdf