CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22893_t0 (7403)

Formula C₂H₆N₂O₄

MW 122.08

InChIKey WRZHBAUINPFLED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.07

logP -1.2057

PSA 93.36

MR 23.4721

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.90834

PM7_Total_Energy_ev -1876.63353

PM7_Electronic_Energy_ev -7548.09785

PM7_Dipole_Debye 3.95339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.791

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 137.9

PM7_COSMO_Volue_cubic_ang 128.49

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 10.791

PM7_Energy_Gap_ev 10.342

PM7_Global_Hardness_ev 5.171

PM7_Global_Softness_ev 0.19338619222587508

PM7_Chemical_Potential_ev -5.62

PM7_Electronigativity_ev 5.62

PM7_Back_Donation_Energy_ev -1.29275

PM7_Electrophilicity_ev 3.0539934248694642

OPENEYE_Name ~{N},~{N}-bis(hydroxymethyl)nitramide

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

Canonical_SMILES OCN([N](=O)O)CO

InChI 1/C2H6N2O4/c5-1-3(2-6)4(7)8/h5-6H,1-2H2

InChI_3D 1S/C2H7N2O4/c5-1-3(2-6)4(7)8/h5-6H,1-2H2,(H,7,8)

AuxInfo 1/0/N:1,2,3,4,7,8,5,6/E:(1,2)(5,6)(7,8)/CRV:4.5/rA:14nCCNN+O-OOOHHHHHH/rB:;s1s2;s3;s4;d4;s1;s2;s1;s1;s2;s2;s7;s8;/rC:;1.5,.866,0;1,0,0;1.5,-.866,0;2.5,-.866,0;1,-1.7321,0;-1,0,0;2,1.7321,0;0,-.5,0;0,.5,0;1.067,1.116,0;1.933,.616,0;-1.25,-.433,0;1.75,2.1651,0;

Duplicates ChEBI22893_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022750-0000022999/ChEBI22893_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022750-0000022999/ChEBI22893_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022750-0000022999/ChEBI22893_t0.sdf

Formula	C₂H₆N₂O₄
MW	122.08
InChIKey	WRZHBAUINPFLED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.07
logP	-1.2057
PSA	93.36
MR	23.4721
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.90834
PM7_Total_Energy_ev	-1876.63353
PM7_Electronic_Energy_ev	-7548.09785
PM7_Dipole_Debye	3.95339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.791
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	137.9
PM7_COSMO_Volue_cubic_ang	128.49
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	10.791
PM7_Energy_Gap_ev	10.342
PM7_Global_Hardness_ev	5.171
PM7_Global_Softness_ev	0.19338619222587508
PM7_Chemical_Potential_ev	-5.62
PM7_Electronigativity_ev	5.62
PM7_Back_Donation_Energy_ev	-1.29275
PM7_Electrophilicity_ev	3.0539934248694642
OPENEYE_Name	~{N},~{N}-bis(hydroxymethyl)nitramide
SMILES	C(N(CO)[N+](=O)[O-])O
Canonical_SMILES	OCN([N](=O)O)CO
InChI	1/C2H6N2O4/c5-1-3(2-6)4(7)8/h5-6H,1-2H2
InChI_3D	1S/C2H7N2O4/c5-1-3(2-6)4(7)8/h5-6H,1-2H2,(H,7,8)
AuxInfo	1/0/N:1,2,3,4,7,8,5,6/E:(1,2)(5,6)(7,8)/CRV:4.5/rA:14nCCNN+O-OOOHHHHHH/rB:;s1s2;s3;s4;d4;s1;s2;s1;s1;s2;s2;s7;s8;/rC:;1.5,.866,0;1,0,0;1.5,-.866,0;2.5,-.866,0;1,-1.7321,0;-1,0,0;2,1.7321,0;0,-.5,0;0,.5,0;1.067,1.116,0;1.933,.616,0;-1.25,-.433,0;1.75,2.1651,0;
Duplicates	ChEBI22893_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022750-0000022999/ChEBI22893_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022750-0000022999/ChEBI22893_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022750-0000022999/ChEBI22893_t0.sdf