CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24559_t0 (7459)

Formula C₃H₆N₆O₅

MW 206.12

InChIKey LOSVOOKTCVILPF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.41

logP -0.5138

PSA 138.47

MR 52.641

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.05296

PM7_Total_Energy_ev -3033.51712

PM7_Electronic_Energy_ev -16176.02526

PM7_Dipole_Debye 5.38821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.574

PM7_LUMO_Energy_ev -1.466

PM7_COSMO_Area_square_ang 191.83

PM7_COSMO_Volue_cubic_ang 200.27

PM7_Electron_Affinity_ev 1.466

PM7_Ionization_Energy_ev 10.574

PM7_Energy_Gap_ev 9.108

PM7_Global_Hardness_ev 4.554

PM7_Global_Softness_ev 0.21958717610891523

PM7_Chemical_Potential_ev -6.02

PM7_Electronigativity_ev 6.02

PM7_Back_Donation_Energy_ev -1.1385

PM7_Electrophilicity_ev 3.9789635485287658

OPENEYE_Name 1,3-dinitro-5-nitroso-1,3,5-triazinane

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

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

InChI 1/C3H6N6O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H2

InChI_3D 1S/C3H8N6O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H2,(H,11,12)(H,13,14)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,12,10,13,11,14/E:(1,2)(6,7)(8,9)(11,12,13,14)/CRV:8.5,9.5/rA:20nCCCNNNNN+N+O-O-OOOHHHHHH/rB:;;;s1s2s4;s1s3;s2s3;s6;s7;s8;s9;d4;d8;d9;s1;s1;s2;s2;s3;s3;/rC:;.8675,-1.5027,0;1.735,0,0;-.8653,-1.5065,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,1.5077,0;2.6003,-1.5065,0;.0015,2.0077,0;3.467,-1.0077,0;-.8638,-2.5065,0;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 ChEBI24559_t0;ChEBI24559_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24559_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24559_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24559_t0.sdf

Formula	C₃H₆N₆O₅
MW	206.12
InChIKey	LOSVOOKTCVILPF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.41
logP	-0.5138
PSA	138.47
MR	52.641
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.05296
PM7_Total_Energy_ev	-3033.51712
PM7_Electronic_Energy_ev	-16176.02526
PM7_Dipole_Debye	5.38821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.574
PM7_LUMO_Energy_ev	-1.466
PM7_COSMO_Area_square_ang	191.83
PM7_COSMO_Volue_cubic_ang	200.27
PM7_Electron_Affinity_ev	1.466
PM7_Ionization_Energy_ev	10.574
PM7_Energy_Gap_ev	9.108
PM7_Global_Hardness_ev	4.554
PM7_Global_Softness_ev	0.21958717610891523
PM7_Chemical_Potential_ev	-6.02
PM7_Electronigativity_ev	6.02
PM7_Back_Donation_Energy_ev	-1.1385
PM7_Electrophilicity_ev	3.9789635485287658
OPENEYE_Name	1,3-dinitro-5-nitroso-1,3,5-triazinane
SMILES	C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])N=O
Canonical_SMILES	O=NN1CN(CN(C1)[N](=O)O)[N](=O)O
InChI	1/C3H6N6O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H2
InChI_3D	1S/C3H8N6O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H2,(H,11,12)(H,13,14)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,12,10,13,11,14/E:(1,2)(6,7)(8,9)(11,12,13,14)/CRV:8.5,9.5/rA:20nCCCNNNNN+N+O-O-OOOHHHHHH/rB:;;;s1s2s4;s1s3;s2s3;s6;s7;s8;s9;d4;d8;d9;s1;s1;s2;s2;s3;s3;/rC:;.8675,-1.5027,0;1.735,0,0;-.8653,-1.5065,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,1.5077,0;2.6003,-1.5065,0;.0015,2.0077,0;3.467,-1.0077,0;-.8638,-2.5065,0;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	ChEBI24559_t0;ChEBI24559_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24559_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24559_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24559_t0.sdf