CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29323_t0 (8645)

Formula C₂H₆N₂O₂

MW 90.08

InChIKey BJNBRIBHKLJMAG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.18

logP -0.0569

PSA 65.18

MR 19.5323

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.96915

PM7_Total_Energy_ev -1286.98767

PM7_Electronic_Energy_ev -4544.95961

PM7_Dipole_Debye 1.53353

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.133

PM7_LUMO_Energy_ev -0.184

PM7_COSMO_Area_square_ang 123.27

PM7_COSMO_Volue_cubic_ang 106.66

PM7_Electron_Affinity_ev 0.184

PM7_Ionization_Energy_ev 10.133

PM7_Energy_Gap_ev 9.949

PM7_Global_Hardness_ev 4.9745

PM7_Global_Softness_ev 0.2010252286661976

PM7_Chemical_Potential_ev -5.1585

PM7_Electronigativity_ev 5.1585

PM7_Back_Donation_Energy_ev -1.243625

PM7_Electrophilicity_ev 2.6746529550708615

OPENEYE_Name (~{Z})-hydroxymethylimino-methyl-oxido-ammonium

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

Canonical_SMILES OC/N=[N](O)/C

InChI 1/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3

InChI_3D 1S/C2H7N2O2/c1-4(6)3-2-5/h5H,2H2,1H3,(H,3,6)

AuxInfo 1/0/N:1,2,3,4,6,5/CRV:4.5/rA:12nCCNN+O-OHHHHHH/rB:;s2;s1w3;s4;s2;s1;s1;s1;s2;s2;s6;/rC:;-.866,2.5,0;-.866,1.5,0;0,1,0;.866,1.5,0;-.866,3.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.366,2.5,0;-.366,2.5,0;-1.299,3.75,0;

Duplicates ChEBI29323_t0;ChEBI181395_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29323_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29323_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29323_t0.sdf

Formula	C₂H₆N₂O₂
MW	90.08
InChIKey	BJNBRIBHKLJMAG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.18
logP	-0.0569
PSA	65.18
MR	19.5323
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.96915
PM7_Total_Energy_ev	-1286.98767
PM7_Electronic_Energy_ev	-4544.95961
PM7_Dipole_Debye	1.53353
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.133
PM7_LUMO_Energy_ev	-0.184
PM7_COSMO_Area_square_ang	123.27
PM7_COSMO_Volue_cubic_ang	106.66
PM7_Electron_Affinity_ev	0.184
PM7_Ionization_Energy_ev	10.133
PM7_Energy_Gap_ev	9.949
PM7_Global_Hardness_ev	4.9745
PM7_Global_Softness_ev	0.2010252286661976
PM7_Chemical_Potential_ev	-5.1585
PM7_Electronigativity_ev	5.1585
PM7_Back_Donation_Energy_ev	-1.243625
PM7_Electrophilicity_ev	2.6746529550708615
OPENEYE_Name	(~{Z})-hydroxymethylimino-methyl-oxido-ammonium
SMILES	C[N+](=NCO)[O-]
Canonical_SMILES	OC/N=[N](O)/C
InChI	1/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3
InChI_3D	1S/C2H7N2O2/c1-4(6)3-2-5/h5H,2H2,1H3,(H,3,6)
AuxInfo	1/0/N:1,2,3,4,6,5/CRV:4.5/rA:12nCCNN+O-OHHHHHH/rB:;s2;s1w3;s4;s2;s1;s1;s1;s2;s2;s6;/rC:;-.866,2.5,0;-.866,1.5,0;0,1,0;.866,1.5,0;-.866,3.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.366,2.5,0;-.366,2.5,0;-1.299,3.75,0;
Duplicates	ChEBI29323_t0;ChEBI181395_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29323_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29323_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29323_t0.sdf