CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25296_t0 (7487)

Formula CH₄N₄O₄

MW 136.07

InChIKey HSMJRIUFXFAZSY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.99

logP 0.1175

PSA 123.38

MR 25.5734

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.1482

PM7_Total_Energy_ev -2095.48043

PM7_Electronic_Energy_ev -8296.06689

PM7_Dipole_Debye 0.8

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.611

PM7_LUMO_Energy_ev -1.311

PM7_COSMO_Area_square_ang 147.05

PM7_COSMO_Volue_cubic_ang 132.79

PM7_Electron_Affinity_ev 1.311

PM7_Ionization_Energy_ev 11.611

PM7_Energy_Gap_ev 10.3

PM7_Global_Hardness_ev 5.15

PM7_Global_Softness_ev 0.1941747572815534

PM7_Chemical_Potential_ev -6.461

PM7_Electronigativity_ev 6.461

PM7_Back_Donation_Energy_ev -1.2875

PM7_Electrophilicity_ev 4.0528661165048545

OPENEYE_Name ~{N}-(nitramidomethyl)nitramide

SMILES C(N[N+](=O)[O-])N[N+](=O)[O-]

Canonical_SMILES O[N](=O)NCN[N](=O)O

InChI 1/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2

InChI_3D 1S/CH6N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,9/E:(2,3)(4,5)(6,7,8,9)/CRV:4.5,5.5/rA:13nCNNN+N+O-O-OOHHHH/rB:s1;s1;s2;s3;s4;s5;d4;d5;s1;s1;s2;s3;/rC:;1,0,0;-1,0,0;1.5,.866,0;-1.5,-.866,0;2.5,.866,0;-2.5,-.866,0;1,1.7321,0;-1,-1.7321,0;0,-.5,0;0,.5,0;1.25,-.433,0;-1.25,.433,0;

Duplicates ChEBI25296_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25296_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25296_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25296_t0.sdf

Formula	CH₄N₄O₄
MW	136.07
InChIKey	HSMJRIUFXFAZSY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.99
logP	0.1175
PSA	123.38
MR	25.5734
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.1482
PM7_Total_Energy_ev	-2095.48043
PM7_Electronic_Energy_ev	-8296.06689
PM7_Dipole_Debye	0.8
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.611
PM7_LUMO_Energy_ev	-1.311
PM7_COSMO_Area_square_ang	147.05
PM7_COSMO_Volue_cubic_ang	132.79
PM7_Electron_Affinity_ev	1.311
PM7_Ionization_Energy_ev	11.611
PM7_Energy_Gap_ev	10.3
PM7_Global_Hardness_ev	5.15
PM7_Global_Softness_ev	0.1941747572815534
PM7_Chemical_Potential_ev	-6.461
PM7_Electronigativity_ev	6.461
PM7_Back_Donation_Energy_ev	-1.2875
PM7_Electrophilicity_ev	4.0528661165048545
OPENEYE_Name	~{N}-(nitramidomethyl)nitramide
SMILES	C(N[N+](=O)[O-])N[N+](=O)[O-]
Canonical_SMILES	O[N](=O)NCN[N](=O)O
InChI	1/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2
InChI_3D	1S/CH6N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,9/E:(2,3)(4,5)(6,7,8,9)/CRV:4.5,5.5/rA:13nCNNN+N+O-O-OOHHHH/rB:s1;s1;s2;s3;s4;s5;d4;d5;s1;s1;s2;s3;/rC:;1,0,0;-1,0,0;1.5,.866,0;-1.5,-.866,0;2.5,.866,0;-2.5,-.866,0;1,1.7321,0;-1,-1.7321,0;0,-.5,0;0,.5,0;1.25,-.433,0;-1.25,.433,0;
Duplicates	ChEBI25296_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25296_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25296_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25296_t0.sdf