CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24556_t0 (7456)

Formula C₃H₆N₆O₆

MW 222.12

InChIKey XTFIVUDBNACUBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.79

logP -0.5889

PSA 158.7

MR 54.4275

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.68448

PM7_Total_Energy_ev -3327.38925

PM7_Electronic_Energy_ev -18029.07923

PM7_Dipole_Debye 3.16052

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -11.064

PM7_LUMO_Energy_ev -2.16

PM7_COSMO_Area_square_ang 202.49

PM7_COSMO_Volue_cubic_ang 208.87

PM7_Electron_Affinity_ev 2.16

PM7_Ionization_Energy_ev 11.064

PM7_Energy_Gap_ev 8.904

PM7_Global_Hardness_ev 4.452

PM7_Global_Softness_ev 0.22461814914645103

PM7_Chemical_Potential_ev -6.612

PM7_Electronigativity_ev 6.612

PM7_Back_Donation_Energy_ev -1.113

PM7_Electrophilicity_ev 4.909989218328841

OPENEYE_Name 1,3,5-trinitro-1,3,5-triazinane

SMILES C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)N1CN(CN(C1)[N](=O)O)[N](=O)O

InChI 1/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2

InChI_3D 1S/C3H9N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2,(H,10,11)(H,12,13)(H,14,15)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,11,14,12,15/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/CRV:7.5,8.5,9.5/rA:21nCCCNNNN+N+N+O-O-O-OOOHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s5;s6;s7;s8;s9;d7;d8;d9;s1;s1;s2;s2;s3;s3;/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;-.8638,-2.5065,0;.0015,2.0077,0;3.467,-1.0077,0;-1.732,-1.0077,0;1.7335,2.0077,0;2.5988,-2.5065,0;-.4922,-.0878,0;-.1729,.4692,0;1.1885,-1.886,0;.5465,-1.886,0;1.9079,.4692,0;2.2272,-.0878,0;

Duplicates ChEBI24556_t0;ChEBI24556_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24556_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24556_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24556_t0.sdf

Formula	C₃H₆N₆O₆
MW	222.12
InChIKey	XTFIVUDBNACUBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.79
logP	-0.5889
PSA	158.7
MR	54.4275
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.68448
PM7_Total_Energy_ev	-3327.38925
PM7_Electronic_Energy_ev	-18029.07923
PM7_Dipole_Debye	3.16052
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-11.064
PM7_LUMO_Energy_ev	-2.16
PM7_COSMO_Area_square_ang	202.49
PM7_COSMO_Volue_cubic_ang	208.87
PM7_Electron_Affinity_ev	2.16
PM7_Ionization_Energy_ev	11.064
PM7_Energy_Gap_ev	8.904
PM7_Global_Hardness_ev	4.452
PM7_Global_Softness_ev	0.22461814914645103
PM7_Chemical_Potential_ev	-6.612
PM7_Electronigativity_ev	6.612
PM7_Back_Donation_Energy_ev	-1.113
PM7_Electrophilicity_ev	4.909989218328841
OPENEYE_Name	1,3,5-trinitro-1,3,5-triazinane
SMILES	C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)N1CN(CN(C1)[N](=O)O)[N](=O)O
InChI	1/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2
InChI_3D	1S/C3H9N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2,(H,10,11)(H,12,13)(H,14,15)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,11,14,12,15/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/CRV:7.5,8.5,9.5/rA:21nCCCNNNN+N+N+O-O-O-OOOHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s5;s6;s7;s8;s9;d7;d8;d9;s1;s1;s2;s2;s3;s3;/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;-.8638,-2.5065,0;.0015,2.0077,0;3.467,-1.0077,0;-1.732,-1.0077,0;1.7335,2.0077,0;2.5988,-2.5065,0;-.4922,-.0878,0;-.1729,.4692,0;1.1885,-1.886,0;.5465,-1.886,0;1.9079,.4692,0;2.2272,-.0878,0;
Duplicates	ChEBI24556_t0;ChEBI24556_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24556_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24556_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24556_t0.sdf