CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191000 (104867)

Formula C₁₂H₁₅N₃O₃

MW 249.27

InChIKey BJELTSYBAHKXRW-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 9

Unbranched_Chain 4

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 2.22

logP 1.566

PSA 66.36

MR 66.723

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.96848

PM7_Total_Energy_ev -3117.45844

PM7_Electronic_Energy_ev -19448.77135

PM7_Dipole_Debye 3.26739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.452

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 303.6

PM7_COSMO_Volue_cubic_ang 305.97

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 10.452

PM7_Energy_Gap_ev 9.982

PM7_Global_Hardness_ev 4.991

PM7_Global_Softness_ev 0.2003606491685033

PM7_Chemical_Potential_ev -5.461

PM7_Electronigativity_ev 5.461

PM7_Back_Donation_Energy_ev -1.24775

PM7_Electrophilicity_ev 2.987629833700661

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

SMILES c1(nc(nc(n1)OCC=C)OCC=C)OCC=C

Canonical_SMILES C=CCOc1nc(OCC=C)nc(n1)OCC=C

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

InChI_3D 1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/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;d1s2;s1d3;d2s3;s1s10;s2s11;s3s12;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;.8675,-1.5027,0;1.735,0,0;-3.4641,-.0102,0;2.5996,-4.5027,0;3.4759,2.9949,0;-2.5966,-.5077,0;2.5996,-3.5027,0;2.6084,2.4974,0;-1.732,-.0051,0;1.7335,-3.0027,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-3.8964,-.2615,0;-3.4656,.4898,0;3.0326,-4.7527,0;2.1665,-4.7527,0;3.9082,2.7436,0;3.4774,3.4949,0;-2.5951,-1.0077,0;3.0326,-3.2527,0;2.1761,2.7487,0;-1.9833,.4272,0;-1.4808,-.4374,0;1.4835,-3.4357,0;1.9835,-2.5697,0;3.1054,1.496,0;2.1054,1.4989,0;

Duplicates ChEBI191000

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191000.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191000.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191000.sdf

Formula	C₁₂H₁₅N₃O₃
MW	249.27
InChIKey	BJELTSYBAHKXRW-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	9
Unbranched_Chain	4
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	2.22
logP	1.566
PSA	66.36
MR	66.723
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.96848
PM7_Total_Energy_ev	-3117.45844
PM7_Electronic_Energy_ev	-19448.77135
PM7_Dipole_Debye	3.26739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.452
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	303.6
PM7_COSMO_Volue_cubic_ang	305.97
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	10.452
PM7_Energy_Gap_ev	9.982
PM7_Global_Hardness_ev	4.991
PM7_Global_Softness_ev	0.2003606491685033
PM7_Chemical_Potential_ev	-5.461
PM7_Electronigativity_ev	5.461
PM7_Back_Donation_Energy_ev	-1.24775
PM7_Electrophilicity_ev	2.987629833700661
OPENEYE_Name	2,4,6-triallyloxy-1,3,5-triazine
SMILES	c1(nc(nc(n1)OCC=C)OCC=C)OCC=C
Canonical_SMILES	C=CCOc1nc(OCC=C)nc(n1)OCC=C
InChI	1/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2
InChI_3D	1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/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;d1s2;s1d3;d2s3;s1s10;s2s11;s3s12;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;.8675,-1.5027,0;1.735,0,0;-3.4641,-.0102,0;2.5996,-4.5027,0;3.4759,2.9949,0;-2.5966,-.5077,0;2.5996,-3.5027,0;2.6084,2.4974,0;-1.732,-.0051,0;1.7335,-3.0027,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-3.8964,-.2615,0;-3.4656,.4898,0;3.0326,-4.7527,0;2.1665,-4.7527,0;3.9082,2.7436,0;3.4774,3.4949,0;-2.5951,-1.0077,0;3.0326,-3.2527,0;2.1761,2.7487,0;-1.9833,.4272,0;-1.4808,-.4374,0;1.4835,-3.4357,0;1.9835,-2.5697,0;3.1054,1.496,0;2.1054,1.4989,0;
Duplicates	ChEBI191000
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191000.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191000.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191000.sdf