CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24557 (7457)

Formula C₃H₆N₆O₃

MW 174.12

InChIKey HFWOSHMLDRSIDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP -0.3636

PSA 98.01

MR 49.068

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.80147

PM7_Total_Energy_ev -2444.5521

PM7_Electronic_Energy_ev -12029.19013

PM7_Dipole_Debye 4.39809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.084

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 178.55

PM7_COSMO_Volue_cubic_ang 178.93

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 10.084

PM7_Energy_Gap_ev 8.849

PM7_Global_Hardness_ev 4.4245

PM7_Global_Softness_ev 0.22601423889705052

PM7_Chemical_Potential_ev -5.6595

PM7_Electronigativity_ev 5.6595

PM7_Back_Donation_Energy_ev -1.106125

PM7_Electrophilicity_ev 3.619611283760877

OPENEYE_Name 1,3,5-trinitroso-1,3,5-triazinane

SMILES C1N(CN(CN1N=O)N=O)N=O

Canonical_SMILES O=NN1CN(N=O)CN(C1)N=O

InChI 1/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2

InChI_3D 1S/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:18nCCCNNNNNNOOOHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;d4;d5;d6;s1;s1;s2;s2;s3;s3;/rC:;.8675,-1.5027,0;1.735,0,0;-.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;-.8638,-2.5065,0;.0015,2.0077,0;3.467,-1.0077,0;-.4922,-.0878,0;-.1729,.4692,0;1.1885,-1.886,0;.5465,-1.886,0;1.9079,.4692,0;2.2272,-.0878,0;

Duplicates ChEBI24557

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24557.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24557.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24557.sdf

Formula	C₃H₆N₆O₃
MW	174.12
InChIKey	HFWOSHMLDRSIDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	-0.3636
PSA	98.01
MR	49.068
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.80147
PM7_Total_Energy_ev	-2444.5521
PM7_Electronic_Energy_ev	-12029.19013
PM7_Dipole_Debye	4.39809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.084
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	178.55
PM7_COSMO_Volue_cubic_ang	178.93
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	10.084
PM7_Energy_Gap_ev	8.849
PM7_Global_Hardness_ev	4.4245
PM7_Global_Softness_ev	0.22601423889705052
PM7_Chemical_Potential_ev	-5.6595
PM7_Electronigativity_ev	5.6595
PM7_Back_Donation_Energy_ev	-1.106125
PM7_Electrophilicity_ev	3.619611283760877
OPENEYE_Name	1,3,5-trinitroso-1,3,5-triazinane
SMILES	C1N(CN(CN1N=O)N=O)N=O
Canonical_SMILES	O=NN1CN(N=O)CN(C1)N=O
InChI	1/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2
InChI_3D	1S/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:18nCCCNNNNNNOOOHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;d4;d5;d6;s1;s1;s2;s2;s3;s3;/rC:;.8675,-1.5027,0;1.735,0,0;-.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;-.8638,-2.5065,0;.0015,2.0077,0;3.467,-1.0077,0;-.4922,-.0878,0;-.1729,.4692,0;1.1885,-1.886,0;.5465,-1.886,0;1.9079,.4692,0;2.2272,-.0878,0;
Duplicates	ChEBI24557
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24557.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24557.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24557.sdf